Master MCN
Année Universitaire 2015/2016
Nom du responsable et intitulé du laboratoire d’accueil : HAACKE Stefan - IPCMS
Adresse: Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS) UdS-CNRS UMR7504
Département de Chimie des Matériaux Inorganiques (DCMI)
23, rue du Loess - BP 43 - 67034 Strasbourg Cedex
Nom, prénom et grade des responsables de stage : ORI Guido (DCMI-CR2)
BOERO Mauro (DCMI-DR2)
MASSOBRIO Carlo (IPCMS-DR1)
Téléphone: 0388107143
E-mail : guido.ori@ipcms.unistra.fr
Titre : First principles simulations of nanoparticle surfaces
Résumé : Nanoparticles (NPs) realized from molecular building blocks are a common denominator for a
wide spectrum of nanotechnological and biomedical applications. The practical realization of nano-objects
assembly relies on the precise understanding of the nature of the fundamental interactions occurring at the
surface of a single nano-object and its surrounding microenvironment. Moreover, NPs can be functionalized
with organic molecules leading to a variety of functional properties. The surface functionalization of NPs
offers new opportunities toward the transfer of specific properties (magnetic and optical) to a different
media or on a solid-state device. [1-2] The feasibility and tailoring of ad-hoc surface functionalization of NPs
rely on the complete understanding of the nucleation-to-growth process used for the synthesis. In this
framework, atomic-scale modelling offers an alternative instrument to complement experimental findings in
order to improve our understanding of synthesis processes and resulting properties of NPs. However, only
few theoretical studies have proposed some attempts of rationalizations.[3-4] Nonetheless, these studies did
not take into account dynamics, finite temperature effects, solvent and impurities experimentally present in
the systems.[5] Hence, so far, only an oversimplification of the real scenarios is available.
Given the above context, in this master we propose to study structural and chemical properties of NPs
surfaces as a function of an external variable (temperature for instance) and the presence of adsorbates (i.e.
organic ligand) with dynamical approaches based on first-principles calculations. By means of accurate
computational tools the present study aims to a better understanding of the surface properties of NPs and of
the interactions involved between a NP and its surrounding microenvironment.
[1] B. P. Pichon, M. Pauly, P. Marie, C. Leuvrey, S. Bégin-Colin, Langmuir 2011, 27, 6235.
[2] A. Walter, C. Billotey, A. Garofalo, C. Ulhaq-Bouillet, C. Lefevre, J. Taleb, S. Laurent, L. Vander Elst, R. N.
Muller, L. Lartigue, F. Gazeau, D. Felder-Flesch, S. Bégin-Colin, Chem. Mater. 2014, 26, 5252.
[3] A. López-Cruz, G. E. López, Mol. Phys. 2009, 107, 1799.
[4] S. Palchoudhury, W. An, Y. Xu, Yi. Qin, Z. Zhang, N. Chopra, R. A. Holler, C. Heath Turner, Y. Bao, Nano Lett.
2011, 11, 1141.
[5] L. Xie, D. K. Harris, M. G. Bawendi, K. F. Jensen, Chem. Mater. 2015, 27 5058.