Title: Structure and properties of nanoscale materials: theory and atomistic computer simulation

Authors: C. Bichara; P. Marsal; C. Mottet; R. Pellenq; F. Ribeiro; A. Saúl; G. Tréglia; H.-Ch. Weissker

Addresses: Centre Interdisciplinaire de Nanoscience de Marseille (CINaM) – CNRS and Aix-Marseille University, Campus de Luminy – Case 913 – 13288 – Marseille CEDEX, France. ' Centre Interdisciplinaire de Nanoscience de Marseille (CINaM) – CNRS and Aix-Marseille University, Campus de Luminy – Case 913 – 13288 – Marseille CEDEX, France. ' Centre Interdisciplinaire de Nanoscience de Marseille (CINaM) – CNRS and Aix-Marseille University, Campus de Luminy – Case 913 – 13288 – Marseille CEDEX, France. ' Centre Interdisciplinaire de Nanoscience de Marseille (CINaM) – CNRS and Aix-Marseille University, Campus de Luminy – Case 913 – 13288 – Marseille CEDEX, France; Department of Civil and Environmental Engineering, MIT, 77 Massachusetts Avenue, 02139, Cambridge, MA, USA. ' Institut de Radioprotection et Sureté Nucléaire (IRSN), DPAM, SEMCA, LEC, CE Cadarache, BP 13, 13115 Saint Paul-lez-Durance, France. ' Centre Interdisciplinaire de Nanoscience de Marseille (CINaM) – CNRS; Aix-Marseille University, Campus de Luminy – Case 913 – 13288 – Marseille CEDEX, France. ' Centre Interdisciplinaire de Nanoscience de Marseille (CINaM) – CNRS; Aix-Marseille University, Campus de Luminy – Case 913 – 13288 – Marseille CEDEX, France. ' Centre Interdisciplinaire de Nanoscience de Marseille (CINaM) – CNRS; Aix-Marseille University, Campus de Luminy – Case 913 – 13288 – Marseille CEDEX, France; European Theoretical Spectroscopy Facility, Spain

Abstract: We present a review of a few research topics developed within the "Theory and Atomistic Computer Simulation" Department at CINaM. The bottom line of the scientific activity is to use up-to-date theoretical and computer simulation techniques to address physics and materials science problems, often at the nanometric scale, in close contact with experimental groups. It ranges from the study of the structure and properties of molecular systems for organic electronics to metallic clusters and alloys, magnetic oxides, nuclear fuels and carbon-based nanostructures. These studies are motivated by fundamental research questions as well as more applied goals including environmental and energy issues, or information technologies. This broad spectrum of activities requires a large range of techniques, from theory and ab initio calculations to semi-empirical models incorporated in Monte Carlo or molecular dynamics simulations.

Keywords: atomic structure; electronic structure; ab-initio calculations; Monte Carlo simulation; nanoscale materials; molecular dynamics; nanomaterials; nanotechnolgy; modelling; organic electronics; metallic clusters; alloys; magnetic oxides; nuclear fuels; carbon-based nanostructures.

DOI: 10.1504/IJNT.2012.045335

International Journal of Nanotechnology, 2012 Vol.9 No.3/4/5/6/7, pp.576 - 604

Published online: 06 Feb 2012 *

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