Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of
asymptotic van der Waals forces
Ecole Polytechnigue
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Author(s): Botti S (Botti, Silvana)1,2,3, Castro A (Castro, Alberto)4, Andrade X (Andrade, Xavier)5,6, Rubio A (Rubio, Angel)5,6, Marques MAL
(Marques, Miguel A. L.)2,3
Source: PHYSICAL REVIEW B
Times Cited: 1
Volume: 78
References: 77
Issue: 3 Article Number: 035333
Published: JUL 2008
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Abstract: We present fully ab initio calculations of van der Waals coefficients for two different situations: (i) the interaction between hydrogenated
silicon clusters and (ii) the interactions between these nanostructures and a nonmetallic surface (a silicon or a silicon carbide surface). The
methods used are very efficient and allow the calculation of systems containing hundreds of atoms. The results obtained are further analyzed and
understood with the help of simple models. These models can be of interest for molecular-dynamics simulations of silicon nanostructures on
surfaces, where they can give a very fast yet sufficiently accurate determination of the van der Waals interaction at large separations.
Document Type: Article
Language: English
KeyWords Plus: DENSITY-FUNCTIONAL THEORY; DISPERSION COEFFICIENTS; PERTURBATION-THEORY; OPTICAL-PROPERTIES;
SOLID-SURFACE; ATOM; SPECTRA; SYSTEMS; HYPERPOLARIZABILITIES; APPROXIMATIONS
Reprint Address: Botti, S (reprint author), Ecole Polytech, CEA, CNRS, Lab Solides Irradies, F-91128 Palaiseau, France
Addresses:
1. Ecole Polytech, CEA, CNRS, Lab Solides Irradies, F-91128 Palaiseau, France
2. Univ Coimbra, Dept Fis, Ctr Fis Computac, P-3004516 Coimbra, Portugal
3. Univ Lyon 1, LPMCN, CNRS, UMR 5586, F-69622 Villeurbanne, France
4. Free Univ Berlin, Fachbereich Phys, Inst Theoret Phys, D-14195 Berlin, Germany
5. Univ Pais Vasco, CSIC, Ctr Mixto, E-20018 San Sebastian, Spain
6. Donostia Int Phys Ctr, E-20018 San Sebastian, Spain
E-mail Addresses: silvana.botti@polytechnique.edu
Publisher: AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
IDS Number: 333YU
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.78.035333