PROJECT FINAL REPORT
Grant Agreement number: PIIF-GA-2011-299855
Project acronym: MESCD
Tuning of the mechanical and electronic properties of graphene by
strain, chemical doping and defects
Project title:
Funding Scheme:
Period covered:
from
01/08/2012
to 31/07/2014
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4.1
Final publishable summary report
The publishable summary has to include 5 distinct parts described below:
 Summary (not exceeding 1 page).
Graphene and h-BN are two dimensional material having several extraordinary physical
properties. In order to investigate various physical properties of graphene and h-BN we used
elasticity theory, molecular modeling, density functional theory, and molecular dynamics
simulation. We focused mainly on the thermo-electro-mechanical properties of graphene and
h-BN.
In particular in this project as was stated in the proposal; i) we focused on the basic and
advanced mechanisms of the strain distribution (mostly originated in non-uniform triaxial
stress) in two dimensional materials such as graphene and hexagonal boron-nitride (h-BN), ii)
we studied the band gap tuning of the mentioned two dimensional materials using different
theoretical methods and multi-scale modelling, iii) we investigated the electronic polarization
in
single/multilayer
graphene
and
h-BN
flakes,
iv)
thermal
rippling
of
hydrogenated/fluorinated graphene was simulated and found to be completely different from
that in graphene and h-BN, v) we studied the melting properties of graphene flakes and
fluorinated graphene and provided thermo-dynamical phase diagram for fluorinated
graphene, i.e. the key factor is the ratio between C and F atoms in fluorinated graphene, vi)
we used elasticity theory to explain the ultra-low vibration frequency of freestanding
graphene when is interacting with scanning tunnelling microscopy tip (work in collaboration
with experimental group of P. Thibado of University of Arkansas) and motivated by recent
experiments from the Manchester group, vii) the van der Waals energy stored between
graphene layer and h-BN substrate has also been studied in this project.
2
 A summary description of project context and objectives
Our theoretical condensed matter physics project contains several objectives and relevant results
which are listed below. For each particular item we give a short review on the methodology and
report on the corresponding findings.
1.
Nanoengineering of strain in graphene and h-BN
Triaxial stress is used for producing non-uniform strain in 2D materials due to the presence of
a pseudomagnetic field. Triaxial stress induces/reduces energy gap in graphene and h-BN.
1.1.
In the first step, the electronic properties of a triaxially strained hexagonal graphene
flake with either armchair or zigzag edges were investigated using molecular
dynamics simulations. We also used tight-binding calculations to study the change in
the electronic band gap in graphene. The pseudomagnetic field in strained graphene
flakes is not uniform neither in the center nor at the edge of zigzag terminated flakes
and it is almost zero in the center of armchair terminated flakes but increases
dramatically near the edges. The pseudomagnetic field increases linearly with strain,
for strains lower than 15% but increases nonlinearly beyond. The local density of
states in the center of the zigzag hexagon exhibits pseudo-Landau levels with broken
sublattice symmetry in the zeroth pseudo-Landau level, and in addition there is a shift
in the Dirac cone due to strain induced scalar potentials.
1.2.
In order to check the latter idea of the effect of triaxial stress on the electronic
properties of two dimensional h-BN flakes, the influence of triaxial in-plane strain on
the electronic properties of a hexagonal boron-nitride sheet was investigated using
density functional theory. In spite of graphene, the triaxial strain in h-BN localizes the
molecular orbitals of the boron-nitride flake in its center depending on the direction of
the applied strain. We introduced this technique for localizing the molecular orbitals
that are close to the Fermi level in the center of boron nitride flakes. This technique
can be used for engineering nanosensors, for instance, to selectively detect gas
molecules. It was shown that the central part of the strained flake adsorbs polar
molecules more strongly as compared with an unstrained sheet.
3
2.
Piezoelectricity and electronic polarizability in graphene and h-BN
Graphene is a centro-symmetric crystal without piezoelectricity effect while h-BN can be
piezo depending on the size and edge structures. Here we used different multi-scale methods
to study the piezoelectricity and electronic polarization effects in graphene and h-BN.
2.1.
The electronic properties of h-BN nanoribbons (BNNRs) doped with a line of carbon
atoms were investigated using density functional calculations. Replacing a line of
alternating B and N atoms with carbons, results in different electronic properties in
the doped h-BN flake. Depending on the doped configuration we found very different
electronic properties for these configurations, e.g.
i) the N-C-B arrangement is
strongly polarized with a large dipole moment having an unexpected direction; ii) the
B-C-B and N-C-N arrangements are nonpolar with zero dipole moment; iii). the
doping by a carbon line reduces the band gap regardless of the local arrangement of
the borons and the nitrogens around the carbon line, and iv) the polarization and
energy gap of the carbon-doped BNNRs can be tuned by an electric field applied
parallel to the carbon line.
2.2.
We also studied the induced polarization and piezoelectricity effects in an h-BN
hexagonal flake subjected to triaxial stress using linear elasticity theory and density
functional theory. Since the 3m symmetry of the h-BN sheet results in only one
independent element for the piezoelectricity tensor, we can write a linear relationship
between applied stress and dipole moment. Using such a linear relation we are able to
find the different dipole moment components and we compared our analytical results
with those we found employing density functional theory.
2.3.
The effect of geometry, size, termination and bilayer stacking on the electronic
properties of small graphene nano-flakes (GNFs) was inversigated. This study
revealed important features of graphene nano-flakes which can be detected using
Raman spectroscopy. We studied the electronic properties of GNFs with different
edge passivation (Hydrogen and Fluorine) using density functional theory. We studied
GNFs with number of carbon atoms (Nc) 10<Nc<56 and limit ourselves to the lowest
energy configurations. We found that: the energy difference Δ between the highest
occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital
(LUMO) decreases with number of C atoms and topological defects (pentagon and
4
heptagon) break the symmetry of the GNFs and enhance the electrical polarization.
The mutual interaction of bilayer GNFs can be understood by dipole-dipole
interaction which were found to be sensitive to the relative orientation of the GNFs.
Moreover the permanent dipoles depend on the edge terminated atom (H or F), while
the energy gap is independent of it and the presence of heptagon and pentagon defects
in the GNFs results in the largest difference between the energy of the spin-up and
spin-down electrons which is larger for the H-passivated GNFs as compared to Fpassivated GNFs.
3.
Thermal rippling and melting of graphene, h-BN and functionalized
graphene
According to the Mermin-Wagner theorem, thermal excited ripples in two-dimensional-like
materials (graphene, bilayer graphene, hydrogenated graphene, and fluorinated graphene)
have to play an important role in the stability of the membrane. In this part we focused on
several different aspects of thermal rippling of the mentioned 2D materials.
3.1.
First, we found an unexpected behavior in thermal rippling of hydrogenated and
fluorinated graphene (graphene -GA) which is the bounded height fluctuations. The
latter effect is confirmed by height-height correlation calculations, i.e. H(q). H(q)
tends to a constant in the long wavelength limit instead of showing the characteristic
scaling law q4−η(η≃0.85) predicted by membrane theory. This effect persists up to
temperatures of at least 900 K and is a consequence of the fact that in graphane the
thermal energy can be accommodated by in-plane bending modes, i.e., modes
involving C-C-C bond angles in the buckled carbon layer, instead of leading to
significant out-of-plane fluctuations that occur in graphene. We found similar effects
for fluorinated graphene.
3.2.
The thermodynamical properties of a single atomic layer of hexagonal boron nitride
(h-BN) was also one of the objectives of the project. The thermal induced ripples, heat
capacity, and thermal lattice expansion of large scale h-BN sheets are determined and
compared to those found for graphene (GE) for temperatures up to 1000 K. By
analyzing the mean-square height fluctuations ⟨h2⟩ and the height-height correlation
function H(q) we found that the h-BN sheet is a less stiff material as compared to
graphene.
5
3.3.
We also used density-functional tight-binding and classical molecular dynamics
simulations to study the structural deformations and melting of planar carbon
nanoclusters CN with N=2–55 and partially fluorinated graphene. The melting point
was obtained by using the bond energy, the Lindemann criteria, and the specific heat.
In the first part (carbon nanoclusters) the minimum-energy configurations for
different clusters are used as starting configurations for the study of the temperature
effects on the bond breaking and rotation in carbon lines (N<6), carbon rings
(5<N<19), and graphene nanoflakes. The larger the rings (graphene nanoflakes) the
higher the transition temperature (melting point) with ring-to-line (perfect-todefective) transition structures. We found that hydrogen-passivated graphene
nanoflakes (CNHM) have a larger melting temperature with a much smaller
dependence on size.
In the second part the melting of fluorographene found to be very unusual and
depends strongly on the degree of fluorination. For temperatures below 1000 K, fully
fluorinated graphene (FFG) is thermo-mechanically more stable than graphene but at
T_m~2800 K FFG transits to random coils which is almost twice lower than the
melting temperature of graphene, i.e. 5300 K. For fluorinated graphene (PFG) up to
30% ripples causes detachment of individual F-atoms around 2000 K while for 40-60
% fluorination, large defects are formed beyond 1500 K and beyond 60% of
fluorination F-atoms remain bonded to graphene until melting. Our results agree very
well with recent experiments on the dependence of the reversibility of the fluorination
process on the percentage of fluorination.
4.
Mechanical properties of graphene and functionalized graphene by Pt atoms
Finally we provide theoretical support for the measurements of the vertical movement of a
one-square-angstrom region of freestanding graphene using scanning tunnelling microscopy,
thereby allowing measurement of the out-of-plane time trajectory and fluctuations over long
time periods. We provide a theoretical model based on the elasticity theory to explain the
very-low-frequency oscillations in free standing graphene. The detectable sudden colossal
jump, were interpreted as due to mirror buckling. This innovative technique and
corresponding theory provide much needed atomic-scale probe for the time-dependent
behaviours of intrinsic ripples. We also studied self-assembly of Pt nano particles over
graphene together change in the mechanical properties of free standing graphene due to the Pt
nano particles.
6
5.
Transfer of knowledge
One of the main objective of the project was closely related to the applicant’s theoretical
works. The applicant was in mutual co-operation with the CMT group (host group) and was
involved in the training and mentoring of the PhD student Sandeep Singh Kumar. M. NeekAmal was the co-supervisor of this PhD which recently defended on 22 April of 2014. He
also shared and transferred his knowledge in atomistic simulation with PostDocs Lucian
Covaci and G. R. Berdiyorov which resulted in several joint publications.
 A description of the main S&T results/foregrounds
1. Nanoengineering of strain in graphene
We start our nanoengineering of strain aim with applying triaxial stress on a hexagonal flake of
graphene. In Fig. 1 we show an hexagonal unstrained flake of graphene with armchair edges. The
arrows in (a) indicate the triaxial strain directions and in (b) we show the zoomed part of one of the
edges.
Fig. 1
By applying such a triaxial stress by relaxing the flake using molecular dynamics simulations I
calculated pseudo-vector potential. In Fig. 2 we show the vector potential of strained zigzag (a) and
armchair (b) graphene where the strain is 13%. The corresponding pseudomagnetic field is shown in
panel (c) for zigzag and in panel (d) for armchair flakes.
7
Fig. 2
In panel (e) we show the pseudomagnetic field (curl of vector potential) profile along the x axis for
both armchair (red square) and zigzag (blue circles) flakes. In panel (f) we compare the
pseudomagnetic field at the center of the zigzag flake obtained from the deformation (red squares),
from the electronic gap between the zero and first pseudo-Landau levels (green circles), the
prediction from linear elasticity theory (blue triangles) and the results given by F. Guinea et al2
(black straight line).
The corresponding local density of states (LDOS) in the center of the hexagon for the A sublattice
and various strains are shown in Fig. 3 (a). In Fig.3 (b) we compare the central LDOS of the
unstrained zigzag flake, strained zigzag flake for both A and B sublattices, and strained armchair
flake with strain of 13%. In Fig. 3 (c) we plot the positions of the pseudo-Landau levels vs
sgn(n)√nB, where B is extracted from the difference between the position of the zeroth and first
Landau levels. Note that the energy is shifted such that the Dirac point of the unstrained
configuration sits at the Fermi level.
2
8
F. Guinea, M. I. Katsnelson, and A. K. Geim, Nat. Phys. 6, 30 (2009).
Here, we use both nearest neighbor and
next-nearest neighbor contributions in
the tight-binding Hamiltonian in order
to account both for the strain induced
vector potential (nearest neighbor) and
the strain induced scalar potential (nextnearest neighbor). Several interesting
effects can be observed. Because we
also
include
next-nearest
neighbor
hopping amplitudes in the calculation,
the Dirac point for the unstrained
hexagon sits at a finite energy, ED = 3 t’,
where t’ is the next-nearest neighbor
hopping amplitude. We therefore shift
all the LDOS curves such that the Dirac
point of the unstrained configuration sits
at the Fermi level. We also observe an
additional
shift
configurations
for
the
because
strained
of
the
exponential suppression in t’, which
could be understood in terms of a strain
induced scalar potential, which shifts the Dirac point downwards in energy.
Fig. 3
In addition, the reduction in the hopping amplitudes shift the van Hove peaks, signaling also a
change in the Fermi velocity. Another important effect, noted already in the work done by F. Guinea
et al3, is the appearance of peaks in the LDOS for the strained zigzag hexagon. These correspond to
pseudo-Landau levels generated by the strong pseudomagnetic field observed in the central region of
the zigzag hexagon. When compared to the regular Landau levels generated by real magnetic fields,
one important difference can be seen: we find that the zeroth Landau level has a finite contribution to
the LDOS only in one sublattice, i.e., the sublattice pertaining to the edge atoms under stress. For the
nonzero pseudo-Landau levels, the sublattice symmetry still holds. This can be seen in Fig. 3(b)
where we show the LDOS in the center of the strained hexagon (with a strain of 13%) for the A and
B sublattices and compare them with the LDOS for the unstrained zigzag case and the LDOS in the
3
9
F. Guinea, M. I. Katsnelson, and A. K. Geim, Nat. Phys. 6, 30 (2009).
center of the strained armchair hexagon. Since the pseudomagnetic field at the center of the armchair
hexagon is small, the LDOS does not show pseudo-Landau levels but, instead, exhibits a strain
induced shift of both the Dirac points and the van Hove peaks.
The relativistic nature of the pseudo-Landau levels is clearly apparent from Fig. 3(c), where we plot
the energy of the pseudo-Landau levels for different strains as a function of sgn(n)√nB. Note that we
shift the pseudo-Landau levels such that the zero-Landau level sits at zero energy.
In summary, in this section, we report on the effect of triaxial stress on the electronic and structural
properties of hexagonal flakes of graphene with zigzag and armchair edges. We combined molecular
dynamics simulations to obtain the relaxed atomic positions and the tight-binding method to describe
the electronic properties. We found that lattice deformations under triaxial stress are well described
by continuum elasticity theory only for small strains (for the strains smaller than 15%) and only in
the central part of the sample. The pseudogauge field was found to be neither circular symmetric nor
homogeneous in space, i.e., there are modified triangular orbits for zigzag flakes and nonorbital
vectors for armchair flakes when the deformed lattice is fully relaxed. The corresponding results of
this section was published in PHYSICAL REVIEW B 88, 115428 (2013). This work was done in
collaboration with Dr. Lucian Covaci PostDoc in University of Antwerp under supervisory of Professor
Francois Peeters (University of Antwerp),.
2. Nanoengineering of strain in h-BN
We also applied triaxial stress on a hexagonal flake of h-BN. In Fig. 4(a) we show a Hexagonal
flake of BN passivated by H atoms (white balls) and a schematic representation of the distorted
hexagonal boron nitride flake by the applied triaxial strain in Fig. 4(b). The red curves represent the
original shape and the blue curves indicate the distorted flake. The flake is stretched along the three
crystallographic directions that are represented by the three red vectors. Here we use density
functional theory to engineer electronic properties of h-BN flake.
10
Fig. 4
As a result of such a triaxial stress the change in the Mulliken charges induced by applying strain (ε
= 10%) to the BN flake is shown in Fig.5 (a). Circle radius corresponds to the charge difference
between strained and unstrained BN flakes. In Fig. 5(b) we show the B-N bond length distribution in
a strained BN flake (ε = 10%). For clarity, bonds longer than 1.6 Å are not shown. The
corresponding DOS spectra of strained (10%) and unstrained BN flakes is shown in Fig. 5(c).
By applying the strain, the HOMO−LUMO gap decreases by ∼2 eV, and new peaks appear above
the LUMO. The decreasing of the gap and modification of the DOS profile with increasing strain is
attributed to the spatial localization of the HOMO and LUMO on regions with different ESP. For
example, applying strain on the BN flake localizes the LUMO at the center of the flake, where the
electrostatic energy of an electron is lower because of high electro static surface potential.
11
Fig. 5
Figure 6(a) shows the variation of the strain energy as a function of the applied strain, which exhibits
a quadratic behavior as expected from Hooke’s law. Figure 6(b) shows the variation of the
HOMO−LUMO energy gap with strain.
Fig. 6
In summary, by using DFT calculations we showed that the occupied (unoccupied) orbitals of a
hexagonal-shaped h-BN flake can be localized in the center of the flake by applying triaxial strain on
the N(B) atoms at the edges of the sample. The h-BN flake is locally polarized, but the net
polarization is zero. We also investigated the adsorption of ammonia (we do not report this result
here) and found that its adsorption on the B-edges-stretched BN flake is more likely than that on the
N-edges-stretched flake. This is a consequence of the specific spatial localization of the frontier
orbitals. This particular kind of localization of the frontier orbitals might have technological
applications for the design of piezoelectric and nanosensor devices. The corresponding results of
this section was published in J. Phys. Chem. C 117, 13261−13267 (2013). This work was done in
collaboration with Professor Karl Michel (University of Antwerp), Dr. Ali Sadeghi (PostDoc in
Univeristy of Basel, Switzerland) and under supervisory of Professor Francois Peeters (University of
Antwerp).
3. Piezoelectricity and electronic polarizability in graphene
Here we report on various graphene nano flakes (GNFs) with different shapes that are the most
energetically favorable configurations for given number of carbon atoms in the flake. We used
density functional theory and have calculated the electronic properties of GNFs.
12
In Fig. 7 we depicted the minimum energy configurations of the studied GNFs. The black balls
indicate C atoms and the red balls can be H or F atoms which saturate the edges. In panel (a) we list
the GNFs with n-fold symmetries (the underlined GNFs have 2-fold symmetry) and in panel (b) we
listed GNFs without n-fold symmetry. The pentagons have indigo color and the heptagons are in
blue. The subindex in each GNFs refers to the number of H or F atoms and the main number equals
the number of C-atoms in the flakes. The shaded polygons are not hexagons.
Fig. 7
13
In Fig. 7 we show the absolute value of the total
dipole moment versus Nc for all studied GNFs. In
Fig. 7(a) the H-passivated system and in Fig. 6(b) the
F-passivated system are shown. We see that in both
cases the above mentioned symmetry issues are
obeyed. The net dipole of GNFs with F-passivation is
larger than those for H-passivation which is due to
the larger electronegativity of F. It is interesting to
note that the two systems with mirror symmetry, i.e.,
C40H16 and C45H17 have respectively the largest –
6.35 D – and the smallest – 0.015 D – dipole moment. The corresponding dipole moment for C40F16
and C45F17 is 7.69 D and 0.61 D, respectively. Notice that the larger component of the dipole moment
is along the symmetry axis. The system C50X18 without particular symmetry has the second largest
dipole moment. The ratio between the dipole moments of C40F16 and C40H16 is 1.21.
Fig. 8
In Fig.9 we show the HOMO−LUMO gap versus the
number of carbon atoms for H-passivated and
F-
passivated GNF in panel (a) and (b), respectively. The
gap approaches zero and is close to zero beyond Nc = 35.
Here α and β stand for the HOMO−LUMO gap for spin
up and spin-down, respectively. The solid lines show the
overall change in the gaps.
Fig. 9
In summary, using extensive ab initio calculations we studied the electronic properties of GNFs with
several different number of carbon atoms and two different atoms for edge termination. The n-fold
symmetry causes no net dipole in GNFs. Breaking the n-fold symmetry by heptagon and pentagon
defects and reducing the symmetries to mirror symmetry enhances the polarization. We found that
the larger the dipole moment the lower the energy gap for both type of saturated atoms. The cohesive
energy of GNFs reduces with increasing carbon atoms for constant number of passivated atoms. On
average the energy gap decreases rapidly. The corresponding results of this section was published
14
in THE JOURNAL OF CHEMICAL PHYSICS 140, 074304 (2014). This work was done in
collaboration with Sandeep Singh Kumar (PhD student in the University of Antwerp) under
supervisory of Professor Francois Peeters (University of Antwerp).
4. Thermal rippling of graphene, h-BN and functionalized graphene
First we report results for thermal rippling of fully
hydrogenated graphene, i.e. graphane (GA). In Fig.
10 (a) we show a schematic view of a large sample
of graphane. In Fig. 10(b) the side view of panel (a)
which indicates the buckled structure between C
atoms in the A (higher) and B (lower) sublattices.
To calculate the height fluctuations for GA we first
need to define an appropriate value for the height hi
of each lattice site i. Then we calculated height-height
Fig.10
Correlation (H(q)=<hqh*q>) for any wave vector. In Fig. 11 the heights of the C atoms in the
graphene (a) and hydrogenated graphene (b) against the site index for arbitrary snapshots of taken
during the molecular dynamics simulation with N = 4860 at T = 300 K. In panel (c) we plotted <h2>
against L =√LxLy in graphene (circles) and GA
(squares). H(q) for different system sizes as
indicated for (d) GE and (e) GA. The dashed
line shows the harmonic q−4 behavior and the
solid line the correction due to anharmonic
coupling for small q. Vertical arrows roughly
indicate q∗ below which the harmonic behavior
is broken.
As it should be, the H(q) functions for
different system sizes overlap. However, for
GA, although the harmonic q−4 behavior for
short wavelengths is well recovered, H(q)
tends to a constant in the long wavelength
limit. Hence, it does not follow the q4−η
15
power law as expected from membrane theory and found for GE.
Fig. 11
We find that GA can accommodate the
thermal energy by in-plane bending modes,
i.e., modes involving C-C-C bond angles in
the buckled carbon layer instead of leading to
significant
out-of-plane
fluctuations
that
occur in graphene. To illustrate this further
we
have
performed
constant
pressure
simulations for increasing pressure, the
results of which are shown in Fig. 12. It
shows that GA resists much higher pressures
before bending than GE.
Fig. 12
The corresponding results of this section was published in PHYSICAL REVIEW B RAPID
COMMUNICATIONS 86, 041408 (2012). This
work was done in collaboration with Dr. Jan H.
Los
(Johannes Gutenberg University Mainz), Dr.
Sebastian Costamagna (PostDoc in Univeristy of
Antwerp) and under supervisory of Professor
Francois Peeters (University of Antwerp).
Similar effects found for fully fluorinated
graphene. In Fig. 13(a) we show the Log-log plot of
H(q) for different coverage of F atoms at
T = 300 K. The solid lines show the harmonic q−4
behavior valid in the limit of large q values. Note
the
strong deviation, starting roughly at q∗ ≈ 0.2 A°−1 in
the
limit of long wavelengths, for the case of fully
fluorinated graphene. The variation of <h2> is
shown in the inset. In panel (b) we plot H(q) for
fully fluorinated FG at different temperatures.
In summary we found that both hydrogenated graphene and
16
Fig. 13
fluorographene remain flat sheet even at high temperature, i.e., up to 900 K. The corresponding
results of this section was published in PHYSICAL REVIEW B 87, 104114 (2013).
This work
was done in collaboration with Sandeep Singh Kumar (PhD student in the University of Antwerp) and
Dr. Sebastian Costamagna (PostDocs in the University of Antwerp), Professor Dr. Adri van Duin
(University of Pennsylvania) and under supervisory of Professor Francois Peeters (University of
Antwerp).
Repeating such a calculations for single layer hexagonal
boron-nitride
(h-BN)
gives
ordinary
height-height
correlation behavier as we expect from membrane theory
similar to graphene. In Fig. 14 we show a schematic view
of the single h-BN sheet. Smaller-yellow (bigger-blue)
circles refer to the B (N) atoms.
Fig. 14
As it is seen from Fig. 15, in the large wavelength
limit, i.e., for q → 0, the height fluctuations are
suppressed
by anharmonic
couplings
between
bending and stretching modes giving rise to a
renormalized q-dependent bending rigidity. In Fig.
15(b) we show κ for h-BN calculated from the
harmonic part of H(q) between q = 0.5 °A−1 and q =
1 A°−1. In agreement with the larger values of <h2>
(Fig. 15 (a)), we observe that the h-BN membrane
possesses a smaller κ as compared to GE and in the
whole temperature range it is about 16% smaller at
Fig. 15
room temperature (300 K). Note that κ for both h-BN and GE increase with temperature. In Fig.
15(c) we show H(q) at 200 and 1000 K were the harmonic behavior can be clearly observed (fitted
with a dashed line) and, as expected, with increasing temperature H(q) is shifted to larger q. This
figure also reveals that the ripples are not characterized by a unique wavelength and instead follow
the behavior expected from continuum membrane theory. The corresponding results of this section
was published in PHYSICAL REVIEW B 87, 184106 (2013). This work was done in collaboration
with Sandeep Singh Kumar (PhD student in the University of Antwerp) and Dr. Sebastian Costamagna
17
(PostDoc in the University of Antwerp), under supervisory of Professor Francois Peeters (University of
Antwerp).
5. Melting of graphene nano flakes and functionalized graphene
In this section we report our molecular
dynamics simulation results for studying
melting phenomena of graphene nano flakes,
partially and fully fluorinated graphene. First
we report melting temperature of small
graphene nano flakes showed in Fig. 7. We
used the distance fluctuation of the Lindemann
index (δ) in order to identify the melting
temperature of our nanoclusters. In Fig. 16 we
show the temperature dependence of the total
Fig. 16
energy of the graphene nanoflake C54 and
the H-passivated C54H20 using the reactive bond order potential potential. The sudden jumps in
energy profile indicate the melting point.
Fig. 17
The corresponding temperature dependence of the
Lindemann index for the cluster (a) without Hpassivated C54 and (b) with H-passivated C54H20. The
insets show typical C (a) and C-H (b) atom
configurations,
18
where
the
solid
areas
indicate
topological defects. Finally in Fig. 18 we sho the variation of melting temperature with the number
Fig. 18
of C atom in each particular GNFs.
The corresponding results of this section was published in PHYSICAL REVIEW B 87, 134103
(2013). This work was done in collaboration with Dr. Sandeep Singh Kumar (PhD student in University
of Antwerp) and under supervisory of Professor Francois Peeters (University of Antwerp).
We repeated the similar molecular dynamics simulation to find the melting temperature of partially
and fully fluorinated graphene.
Figure 19 (a,b) we show the variation of the potential energy per atom of carbon and fluor atoms, i.e.,
EC and EF, respectively, with time at 2800 and 2900 K. The sharp increase (decrease) in EC, which is
about 4.5% (EF about 10%), is a signature of melting at 2900 K. During melting (10 ps), the number
of six-membered rings (R6) of the crystalline phase is reduced (Fig. 19(c)) and chains composed by
single C-atoms bonded to F-atoms are formed (Figure 19(d)). The melting temperature Tm = 2800 K
is further confirmed by the Lindemann parameter γ (Figure 19€). Because of the strong covalent
nearest neighbor C−C interaction, γ increases linearly up to close to the melting temperature where it
diverges.
Fig. 19
19
Melting-phase diagram for fluorinated graphene is shown in Fig. 20. Circular symbols refer to the
evaporation of F-atoms (blue circles). The insets show the top view of the simulated FG before (a)
and after melting (b,c). The inset (d) is a side view of the simulated PFG with NF/NC = 80%.
In PFG the distribution of masses through the system is
nonuniform; hence, the vibrational frequencies are not welldefined
and are position-dependent. This randomness in the
system
produces
very
large
out-of-plane
fluctuations even at low temperature. This
broadening in the frequency range brings the
system closer to the melting transition point.
Moreover, for a low ratio NF/NC when we heat
the system Fatoms are evaporated to reduce the
total energy. Then the system behaves like
pristine graphene and evaporated F-atoms
have no chance to be rebonded to the system.
For intermediate ratio NF/NC, the concentration
of F-atoms in some random domains make the system
Fig. 20
unstable because of the growth in the mean square value of the height fluctuations ⟨h2⟩, resulting in
the formation of ring defects with increasing temperature and the melting of this new defected FG is
more complex. Finally, for high fluorination we deduce that the melting temperature is proportional
to the coverage percentage; e.g., decreasing the coverage percentage from 100% to 90% (80%)
decreases the melting temperature with about 16% (30%). Our findings are consistent with the
experimental reversibility of the fluorination process in single layer graphene which has been
reported by group of Manchester4.
The corresponding results of this section was published in J. Phys. Chem. C 118, 4460−4464
(2014). This work was done in collaboration with Sandeep Singh Kumar (PhD student in University of
Antwerp) and Dr. Sebastian Costamagna (PostDocs in University of Antwerp) and under supervisory of
Professor Francois Peeters (University of Antwerp).
4
Nair, R. R.; Ren, W.; Jalil, R.; Riaz, I.; Kravets, V. G.; Britnell, L.;Blake, P.; Schedin, F.; Mayorov, A. S.; Yuan, S.; et al.
Fluorographene:A Two-Dimensional Counterpart of Teflon. Small 2010, 6, 2877−2884.
20
6. Mechanical properties of graphene and functionalized graphene by Pt atoms
In the final step of this project we studied the mechanical properties of free standing graphene using
elasticity theory approach. This work was done in collaboration with experimentalists in university
of Arkansas. We report the utilization of scanning tunneling microscopy (STM) to precisely monitor
the out-of-plane motions of a one-square-angstrom region in freestanding graphene for the first time.
The observed fluctuations were found to exhibit random, periodic or mirror-buckling behaviour. The
periodic oscillations have current-dependent characteristics, which are shown to be consistent with
the predictions of elasticity theory under the influence of thermal stress. No other technique has
demonstrated the ability to probe such low-frequency flexural phonon modes at the atomic scale,
permitting direct investigation of the dynamic ripples that affect almost every property of graphene.
We expect that the new technique will lead to new experiments in graphene, ranging from
fundamental to thermal load applications.
We report here only our efforts for interpreting the periodic regime. In Fig. 21(a) four line profiles of
height variation of graphene were acquired at a tip bias of 0.01V, but the tunnelling current was 3.00
nA for the top set and 5.00 nA for the bottom set. In panel (b) associated autocovariance (A(t)) for
each graphene curve in part (a). This function shares the periodicity of the signal. Smoothed first
derivatives (related to the linear response) were calculated using the Savitzky-Golay algorithm and
are plotted as insets. In panel (c) the power spectral density for each graphene curve in part (a),
reveals the primary oscillation frequencies. In Fig 21(d) the primary frequency as a function of I2 for
four images taken with a tip bias of 0.01V. A trend line has been added to demonstrate the linear
relationship of the data. And finally in panel (e) the height variance as a function of I4 for four
images taken with a tip bias of 0.01V.
If we model the freestanding graphene sample as a doubly clamped resonator with length L=7.5 m
and mass density  subjected to an initial strain , plate theory predicts a resonance frequency given
by f=1/2L√Y/, where Y=340N/m is the Young’s modulus. This results in frequencies in the GHz
range, which is much too large. Therefore, to explain the experimental data showed in Fig. 21 using
elasticity theory, we must invoke a different mechanism. Since the measurements in Fig. 21a are
performed in the limit of high electric current (that is, temperature) and low bias voltage, there are
additional terms in the stress tensor, i.e. thermal load term which is proportional to the negative
thermal expansion coefficient of graphene, i.e. =T. Including the latter term gives a new
equation for frequency of vibration:
21
Since in graphene we can expect cancelation of two terms resulting to very low frequency of
vibration which is in agreement with experimental results.
Fig. 21
In summary, in particular, the periodic oscillations and their current-dependent characteristics were
shown to be consistent with the predictions of elasticity theory under the influence of thermal stress.
No other technique has demonstrated the ability to probe such low frequency flexural phonon modes
at the atomic scale, permitting direct investigation of the dynamic ripples that affect almost every
property of graphene.
The corresponding results of this section was published in Nature Communications. 5 3720,
(2014). This work was done in collaboration with Professor Paul. Thibado, and his group members in
the University of Arkansas, S. D. Barber, J. K. Scholelz, M. L. Ackerman (PhD students) and P. Xu
22
(PostDoc), Ali Sadeghi (PostDoc in the University of Basel) and under supervisory of Professor Francois
Peeters (University of Antwerp).
7. Transfer of knowledge.
The proposed transfer of knowledge was focused on the skills of applicants on computational
classical physics and its application on thermo-mechanical properties of large scale graphene (using
several interatomic potentials e.g. Valence Force Field Model and Second Generation of Brenner’s
Bond-Order Potential). Furthermore, during his stay in UA both the applicant and the CMT group
have benefited from the diversity of the proposal subjects. The applicant transferred his working
knowledge on theoretical and numerical methods particularly large scale classical atomistic
simulations applicable for nanoengineering of strain in graphene.
The CMT group is involved in the research on graphene quantum dots and the applicant was able to
contribute to this research theme and transferred his knowledge to the PhD of S. Singh. There was a
share of knowledge where the atomistic simulation results of the candidate was used in the tightbinding calculations which are widely used in the CMT group. (e.g. work of Dr. L. Covaci)
These allowed the candidate to enhance future collaborative research links with researchers at UA,
CMT group, in Europe, in USA and with researchers in his previous institutes. The above
transferring, sharing and collaborations in theoretical and numerical methods considerably enhanced
the CMT group research tools to study large scale classical systems as well as small flake nonperiodic quantum systems so that currently more than 4 researchers of the CMT group are using
these techniques.
 The potential impact (including the socio-economic impact and
the wider societal implications of the project so far) and the main
dissemination activities and exploitation of results
Our project resulted in several scientific papers that provide foundation for the nanoscience and
nanotechnology. The electronic and mechanical properties of carbon nanostructures were developed
in this project. The details of scientific impacts of the project are listed in the above section 6. This
project also connect many researchers from different universities all over the world so that the new
groups of scientists were connected to each other and are continuing their collaboration, i.e.
23
University of Antwerp (Belgium), University of Arkansas (USA) and Shahid Rajaee Teacher
Tranining University (Iran).
 The address of the project public website, if applicable as well
as relevant contact details.
All the published papers are available (free access) on the preprint server: arXiv.org under 'condmat', www.arxiv.org/list/cond-mat. The list of the publication can also be found in the CMT group
website. https://www.uantwerpen.be/en/rg/cmt/research/publications/
Each link for the papers are available in the last column of the below table A1.
4.2
Use and dissemination of foreground
A plan for use and dissemination of foreground (including socio-economic impact and target groups
for the results of the research) shall be established at the end of the project. It should, where
appropriate, be an update of the initial plan in Annex I for use and dissemination of foreground and
be consistent with the report on societal implications on the use and dissemination of foreground
(section 4.3 – H).
The plan should consist of:

Section A
This section should describe the dissemination measures, including any scientific publications
relating to foreground. Its content will be made available in the public domain thus
demonstrating the added-value and positive impact of the project on the European Union.

Section B
This section should specify the exploitable foreground and provide the plans for exploitation. All
these data can be public or confidential; the report must clearly mark non-publishable
(confidential) parts that will be treated as such by the Commission. Information under Section B
that is not marked as confidential will be made available in the public domain thus
demonstrating the added-value and positive impact of the project on the European Union.
24
Section A (public)
This section includes two templates

Template A1: List of all scientific (peer reviewed) publications relating to the foreground of the project.

Template A2: List of all dissemination activities (publications, conferences, workshops, web sites/applications, press releases, flyers,
articles published in the popular press, videos, media briefings, presentations, exhibitions, thesis, interviews, films, TV clips, posters).
These tables are cumulative, which means that they should always show all publications and activities from the beginning until after the end of
the project. Updates are possible at any time.
TEMPLATE A1: LIST OF SCIENTIFIC (PEER REVIEWED) PUBLICATIONS, STARTING WITH THE MOST IMPORTANT ONES
NO. Title
1
2
3
Electronic structure of a
hexagonal
graphene
flake
subjected
to
triaxial stress
Boron nitride
monolayer: A straintunable nanosensor
Electronic properties of
graphene nano-flakes:
5
Title
of
the
Number, date or
periodical or the
Publisher
frequency
series
Place of Year
of Relevant
publication publication pages
M.
NeekAmal
Phys Rev B
American
Physical
Society
USA
2013
M.
NeekAmal
M.
Neek-
J. Phys. Chem.
C
American
Chemical
Society
American
Institute
USA
2013
Main
author
88 (11)
117 (25)
J. Chem. Phys.
140 (7)
USA
2014
pp. 115428
- 115235
pp. 13261 13267
pp. 074304
- 074310
Permanent Is/Will open access6
identifiers5 provided to this
(if
publication?
available)
Yes
(arXiv:1404.4966)
Yes
(arXiv:1309.3056)
Yes
(arXiv:1402.1000))
A permanent identifier should be a persistent link to the published version full text if open access or abstract if article is pay per view) or to the final manuscript accepted for publication (link to
article in repository).
6 Open Access is defined as free of charge access for anyone via Internet. Please answer "yes" if the open access to the publication is already established and also if the embargo period for open
access is not yet over but you intend to establish open access afterwards.
25
Energy gap, permanent
dipole, termination
effect, and Raman
spectroscopy
4
Thermal rippling
behavior of graphane
5
6
Thermal properties of
fluorinated graphene
Thermomechanical
properties of a single
hexagonal boron nitride
sheet
7
8
9
10
11
Melting of graphene
clusters
Melting of Partially
Fluorinated Graphene:
From Detachment of
Fluorine Atoms to
Large Defects and
Random Coils
Unusual ultra-lowfrequency fluctuations
in freestanding
graphene
Self-Organized
Platinum Nanoparticles
on
Freestanding
Graphene
Graphene on boronnitride: Moiré pattern in
the van der Waals
26
Amal
M.
NeekAmal
M.
NeekAmal
M.
NeekAmal
of Physics
Phys. Rev. B
86(4)
Phys. Rev. B
87(10)
Phys. Rev. B
American
Physical
Society
American
Physical
Society
American
Physical
Society
USA
American
Physical
Society
American
Chemical
Society
USA
2012
pp. 041408
- 041412
USA
2013
pp. 104114
- 104119
USA
2013
Phys. Rev. B
87 (13)
J. Phys. Chem.
C
Nature
Communications
pp. 184104
- 184109
USA
2014
Nature
USA
Publishing
group
2014
Applied.
Letters
Phys.
104 (4)
Yes
(arXiv:1312.7157)
American
Chemical
Society
USA
2014
American
Institute
of Physics
USA
No
pp. 3720 3732
No
pp. 2697 2703
8 (3)
M.
NeekAmal
Yes
(arXiv:1304.6010)
pp. 4460 4464
5
P. M. ACS Nano
Thibado
Yes
(arXiv:1304.5972)
2013
188(8)
M.
NeekAmal
Yes
(arXiv:1303.2258)
pp. 184104
- 184109
87 (18)
M.
NeekAmal
M.
NeekAmal
Yes
(arXiv:1207.1785)
2014
pp. 041909
- 041913
Yes
(arXiv:1404.4969)
12
energy
Graphene on hexagonal
lattice substrate: Stress
and pseudo-magnetic
field
M.
NeekAmal
Applied.
Letters
Phys.
American
Institute
of Physics
USA
2014
Yes
(arXiv:1407.1187)
pp. 173106
- 173110
104 (17)
Note: All the published papers are available (free access) on the preprint server: arXiv.org under 'cond-mat', www.arxiv.org/list/cond-mat.
TEMPLATE A2: LIST OF DISSEMINATION ACTIVITIES
NO. Type of activities7
Main
leader
Title
1
Graphene
Flagship
Graphene
2013
Conference
2
Week
Date/Period
Place
2-7Juney 2013
Chemnitz,
Germany
F.
M. Nanostructured
Graphene
Peeters
21-24 May 2013
Conference
3
APS
March Meeting
Graphene
Flagship
Graphene
2014
Conference
Denver,
USA
2-7 March 2014
Conference
4
Antwerp,
Belgium
Chalmers
Week
23-27 June 2014
Type of Size
of
8
audience audience
Scientific
Community
(higher
education,
Research)
Scientific
Community
(higher
education,
Research)
Scientific
Community
(higher
education,
Research)
Scientific
Community
(higher
1500
Countries
addressed
Germany
Belgium
100
USA
>2000
Sweden
1000
7
A drop down list allows choosing the dissemination activity: publications, conferences, workshops, web, press releases, flyers, articles published in the popular press, videos, media
briefings, presentations, exhibitions, thesis, interviews, films, TV clips, posters, Other.
8 A drop down list allows choosing the type of public: Scientific Community (higher education, Research), Industry, Civil Society, Policy makers, Medias, Other ('multiple choices' is
possible).
27
5
F.
M. Seminar in the
Peeters
CMT group
Seminar
6
Antwerp
27 Nov 2012
F.
M. Seminar in the
Peeters
CMT group
Seminar
7
Seminar
8
Seminar
28
Antwerp
17 May 2013
P. Thibado Seminar
the
Physics
Department
S.
Seminar in the
Goedecker Physics
Department
Arkansas,
Fayetteville
20 March 2014
Basel,
Switzerland
13 March 2013
education,
Research)
Scientific
Community
(higher
education,
Research)
Scientific
Community
(higher
education,
Research)
Scientific
Community
(higher
education,
Research)
Scientific
Community
(higher
education,
Research)
Belgium
20-30
Belgium
20-30
USA
50-60
Switzerland
10-15
Section B (Confidential9 or public: confidential information to be marked clearly)
Part B1
The applications for patents, trademarks, registered designs, etc. shall be listed according to the template B1 provided hereafter.
The list should, specify at least one unique identifier e.g. European Patent application reference. For patent applications, only if applicable,
contributions to standards should be specified. This table is cumulative, which means that it should always show all applications from the
beginning until after the end of the project.
TEMPLATE B1: LIST OF APPLICATIONS FOR PATENTS, TRADEMARKS, REGISTERED DESIGNS, ETC.
Confidential
Click
on
YES/NO
Type
of
Rights10:
9
Application
reference(s)
(e.g. EP123456)
Subject or title of application
Applicant (s) (as on the application)
Note to be confused with the "EU CONFIDENTIAL" classification for some security research projects.
10
29
IP
Foreseen
embargo date
dd/mm/yyyy
A drop down list allows choosing the type of IP rights: Patents, Trademarks, Registered designs, Utility models, Others.
Part B2
Please complete the table hereafter:
Type
of
Exploitable
Foreground11
Description
of
exploitable
foreground
Ex:
New
supercond
uctive NbTi alloy
Confidential
Click
on
YES/NO
Foreseen
embargo
date
dd/mm/yyyy
Exploitable
product(s) or
measure(s)
MRI equipment
Sector(s)
of
application12
1. Medical
2.
Industrial
inspection
Timetable,
commercial or
any other use
2008
2010
Patents
or
other
IPR
exploitation
(licences)
A
materials
patent
is
planned
for
2006
Owner
&
Beneficiary(s)
involved
Other
Beneficiary X (owner)
Beneficiary
Y,
Beneficiary Z, Poss.
licensing to equipment
manuf. ABC
In addition to the table, please provide a text to explain the exploitable foreground, in particular:





Its purpose
How the foreground might be exploited, when and by whom
IPR exploitable measures taken or intended
Further research necessary, if any
Potential/expected impact (quantify where possible)
19
A drop down list allows choosing the type of foreground: General advancement of knowledge, Commercial exploitation of R&D results, Exploitation of R&D results via standards,
exploitation of results through EU policies, exploitation of results through (social) innovation.
12 A drop down list allows choosing the type sector (NACE nomenclature) : http://ec.europa.eu/competition/mergers/cases/index/nace_all.html
30
4.3
Report on societal implications
Replies to the following questions will assist the Commission to obtain statistics and
indicators on societal and socio-economic issues addressed by projects. The questions are
arranged in a number of key themes. As well as producing certain statistics, the replies will
also help identify those projects that have shown a real engagement with wider societal issues,
and thereby identify interesting approaches to these issues and best practices. The replies for
individual projects will not be made public.
A
General Information (completed automatically when Grant Agreement number is
entered.
Grant Agreement Number:
Title of Project:
Name and Title of Coordinator:
B
PIIF-GA-2011-299855 - MESCD
Tuning of the mechanical and electronic properties of graphene by strain,
chemical doping and defects
Ethics
1. Did your project undergo an Ethics Review (and/or Screening)?

If Yes: have you described the progress of compliance with the relevant Ethics Review/Screening
Requirements in the frame of the periodic/final project reports?
0Yes 0No
Special Reminder: the progress of compliance with the Ethics Review/Screening Requirements should be
described in the Period/Final Project Reports under the Section 3.2.2 'Work Progress and Achievements'
2.
Please indicate whether your project involved any of the following issues (tick YES
box) :
RESEARCH ON HUMANS
 Did the project involve children?
 Did the project involve patients?
 Did the project involve persons not able to give consent?
 Did the project involve adult healthy volunteers?
 Did the project involve Human genetic material?
 Did the project involve Human biological samples?
 Did the project involve Human data collection?
RESEARCH ON HUMAN EMBRYO/FOETUS
 Did the project involve Human Embryos?
 Did the project involve Human Foetal Tissue / Cells?
 Did the project involve Human Embryonic Stem Cells (hESCs)?
 Did the project on human Embryonic Stem Cells involve cells in culture?
 Did the project on human Embryonic Stem Cells involve the derivation of cells from Embryos?
PRIVACY
 Did the project involve processing of genetic information or personal data (eg. health, sexual lifestyle,
ethnicity, political opinion, religious or philosophical conviction)?
 Did the project involve tracking the location or observation of people?
RESEARCH ON ANIMALS
 Did the project involve research on animals?
 Were those animals transgenic small laboratory animals?
 Were those animals transgenic farm animals?
31
 Were those animals cloned farm animals?
 Were those animals non-human primates?
RESEARCH INVOLVING DEVELOPING COUNTRIES
 Did the project involve the use of local resources (genetic, animal, plant etc)?
 Was the project of benefit to local community (capacity building, access to healthcare, education etc)?
DUAL USE
 Research having direct military use
 Research having the potential for terrorist abuse
0 Yes 0 No
C
Workforce Statistics
3.
Workforce statistics for the project: Please indicate in the table below the number of
people who worked on the project (on a headcount basis).
Type of Position
Number of Women
Number of Men
Scientific Coordinator
Work package leaders
Experienced researchers (i.e. PhD holders)
PhD Students
Other
4.
How many additional researchers (in companies and universities) were
recruited specifically for this project?
Of which, indicate the number of men:
32
D Gender Aspects
5.


Did you carry out specific Gender Equality Actions under the project?
6.
Yes
No
Which of the following actions did you carry out and how effective were they?





Not
at
effective
Design and implement an equal opportunity policy
Set targets to achieve a gender balance in the workforce
Organise conferences and workshops on gender
Actions to improve work-life balance
all




Very
effective




Other:
Was there a gender dimension associated with the research content – i.e. wherever people were
7.
the focus of the research as, for example, consumers, users, patients or in trials, was the issue of gender
considered and addressed?
 Yes- please specify

No
E
Synergies with Science Education
8.
Did your project involve working with students and/or school pupils (e.g. open days,
participation in science festivals and events, prizes/competitions or joint projects)?
 Yes- please specify

9.
No
Did the project generate any science education material (e.g. kits, websites, explanatory
booklets, DVDs)?
 Yes- please specify

No
F
Interdisciplinarity
10.
Which disciplines (see list below) are involved in your project?
 Main discipline13:

Associated discipline13:
 Associated discipline13:
G
Engaging with Civil society and policy makers
Did your project engage with societal actors beyond the research 

community? (if 'No', go to Question 14)
11a
Yes
No
11b If yes, did you engage with citizens (citizens' panels / juries) or organised civil society
(NGOs, patients' groups etc.)?
 No
 Yes- in determining what research should be performed
 Yes - in implementing the research
 Yes, in communicating /disseminating / using the results of the project
13
33
Insert number from list below (Frascati Manual).

Yes
11c In doing so, did your project involve actors whose role is mainly to 
No
organise the dialogue with citizens and organised civil society (e.g.
professional mediator; communication company, science museums)?
12. Did you engage with government / public bodies or policy makers (including international
organisations)




No
Yes- in framing the research agenda
Yes - in implementing the research agenda
Yes, in communicating /disseminating / using the results of the project
13a Will the project generate outputs (expertise or scientific advice) which could be used by
policy makers?
 Yes – as a primary objective (please indicate areas below- multiple answers possible)
 Yes – as a secondary objective (please indicate areas below - multiple answer possible)
 No
13b If Yes, in which fields?
Agriculture
Audiovisual and Media
Budget
Competition
Consumers
Culture
Customs
Development
Economic
Monetary Affairs
Education, Training, Youth
Employment and Social Affairs
34
and
Energy
Enlargement
Enterprise
Environment
External Relations
External Trade
Fisheries and Maritime Affairs
Food Safety
Foreign and Security Policy
Fraud
Humanitarian aid
Human rights
Information Society
Institutional affairs
Internal Market
Justice, freedom and security
Public Health
Regional Policy
Research and Innovation
Space
Taxation
Transport
13c If Yes, at which level?
 Local / regional levels
 National level
 European level
 International level
H
Use and dissemination
14.
How many Articles were published/accepted for publication in
peer-reviewed journals?
To how many of these is open access14 provided?
How many of these are published in open access journals?
How many of these are published in open repositories?
To how many of these is open access not provided?
Please check all applicable reasons for not providing open access:
 publisher's licensing agreement would not permit publishing in a repository
 no suitable repository available
 no suitable open access journal available
 no funds available to publish in an open access journal
 lack of time and resources
 lack of information on open access
 other15: ……………
How many new patent applications (‘priority filings’) have been made?
15.
("Technologically unique": multiple applications for the same invention in different
jurisdictions should be counted as just one application of grant).
Indicate how many of the following Intellectual Trademark
Property Rights were applied for (give number in
Registered design
each box).
16.
Other
17.
How many spin-off companies were created / are planned as a direct
result of the project?
Indicate the approximate number of additional jobs in these companies:
18. Please indicate whether your project has a potential impact on employment, in comparison
with the situation before your project:

In small & medium-sized enterprises
 Increase in employment, or

Safeguard
employment,
or
In large companies


None of the above / not relevant to the project
 Decrease in employment,
 Difficult to estimate / not possible to quantify
19.
For your project partnership please estimate the employment effect Indicate figure:
resulting directly from your participation in Full Time Equivalent (FTE =
one person working fulltime for a year) jobs:
35
14
Open Access is defined as free of charge access for anyone via Internet.
15
For instance: classification for security project.

Difficult to estimate / not possible to quantify
I
Media and Communication to the general public
20.
As part of the project, were any of the beneficiaries professionals in communication or
media relations?
 Yes
 No
21.
As part of the project, have any beneficiaries received professional media / communication
training / advice to improve communication with the general public?
 Yes
 No
22
Which of the following have been used to communicate information about your project to
the general public, or have resulted from your project?

Coverage in specialist press
 Press Release

Coverage in general (non-specialist) press
 Media briefing

TV
coverage
/
report
Coverage in national press


Coverage in international press
 Radio coverage / report

Website for the general public / internet
 Brochures /posters / flyers

DVD
/Film
/Multimedia
Event targeting general public (festival, conference,

exhibition, science café)
23
In which languages are the information products for the general public produced?


Language of the coordinator
Other language(s)

English
Question F-10: Classification of Scientific Disciplines according to the Frascati Manual 2002 (Proposed
Standard Practice for Surveys on Research and Experimental Development, OECD 2002):
FIELDS OF SCIENCE AND TECHNOLOGY
1.
1.1
1.2
1.3
1.4
1.5
2
2.1
2.2
2.3.
36
NATURAL SCIENCES
Mathematics and computer sciences [mathematics and other allied fields: computer sciences and other
allied subjects (software development only; hardware development should be classified in the
engineering fields)]
Physical sciences (astronomy and space sciences, physics and other allied subjects)
Chemical sciences (chemistry, other allied subjects)
Earth and related environmental sciences (geology, geophysics, mineralogy, physical geography and
other geosciences, meteorology and other atmospheric sciences including climatic research,
oceanography, vulcanology, palaeoecology, other allied sciences)
Biological sciences (biology, botany, bacteriology, microbiology, zoology, entomology, genetics,
biochemistry, biophysics, other allied sciences, excluding clinical and veterinary sciences)
ENGINEERING AND TECHNOLOGY
Civil engineering (architecture engineering, building science and engineering, construction engineering,
municipal and structural engineering and other allied subjects)
Electrical engineering, electronics [electrical engineering, electronics, communication engineering and
systems, computer engineering (hardware only) and other allied subjects]
Other engineering sciences (such as chemical, aeronautical and space, mechanical, metallurgical and
materials engineering, and their specialised subdivisions; forest products; applied sciences such as
geodesy, industrial chemistry, etc.; the science and technology of food production; specialised
technologies of interdisciplinary fields, e.g. systems analysis, metallurgy, mining, textile technology
and other applied subjects)
3.
3.1
3.2
3.3
4.
4.1
4.2
MEDICAL SCIENCES
Basic medicine (anatomy, cytology, physiology, genetics, pharmacy, pharmacology, toxicology,
immunology and immunohaematology, clinical chemistry, clinical microbiology, pathology)
Clinical medicine (anaesthesiology, paediatrics, obstetrics and gynaecology, internal medicine, surgery,
dentistry, neurology, psychiatry, radiology, therapeutics, otorhinolaryngology, ophthalmology)
Health sciences (public health services, social medicine, hygiene, nursing, epidemiology)
AGRICULTURAL SCIENCES
Agriculture, forestry, fisheries and allied sciences (agronomy, animal husbandry, fisheries, forestry,
horticulture, other allied subjects)
Veterinary medicine
5.
5.1
5.2
5.3
5.4
SOCIAL SCIENCES
Psychology
Economics
Educational sciences (education and training and other allied subjects)
Other social sciences [anthropology (social and cultural) and ethnology, demography, geography
(human, economic and social), town and country planning, management, law, linguistics, political
sciences, sociology, organisation and methods, miscellaneous social sciences and interdisciplinary ,
methodological and historical S1T activities relating to subjects in this group. Physical anthropology,
physical geography and psychophysiology should normally be classified with the natural sciences].
6.
6.1
HUMANITIES
History (history, prehistory and history, together with auxiliary historical disciplines such as
archaeology, numismatics, palaeography, genealogy, etc.)
Languages and literature (ancient and modern)
Other humanities [philosophy (including the history of science and technology) arts, history of art, art
criticism, painting, sculpture, musicology, dramatic art excluding artistic "research" of any kind,
religion, theology, other fields and subjects pertaining to the humanities, methodological, historical and
other S1T activities relating to the subjects in this group]
6.2
6.3
37
2.
FINAL REPORT ON THE DISTRIBUTION OF THE
EUROPEAN UNION FINANCIAL CONTRIBUTION
This report shall be submitted to the Commission within 30 days after receipt of the final
payment of the European Union financial contribution.
Report on the distribution of the European Union financial contribution
between beneficiaries
Name of beneficiary
1.
2.
n
Total
38
Final amount of EU
beneficiary in Euros
contribution
per