@inproceedings{f70636ff1db04801b0bc71fb148cafa2,
title = "Atomic scale modelling of materials: A prerequisite for any multi-scale approach to structural and dynamical properties",
abstract = "We describe two examples of application focusing on first-principles molecular dynamics as an effective tool to unravel the atomic-scale structure of condensed-matter systems. The first application is on disordered network-forming materials and the second is on silicon-doped fullerenes. We show that an accurate modelling of interatomic forces based on density functional theory, when combined with an account of the temperature evolution, is an unavoidable prerequisite for analyzing and interpreting experimental results on a quantitative basis. In the case of disordered systems, we describe the basic structural features of amorphous GeSe4 and highlight the predominant chemical order in this system. The effect of adding or removing an electron charge on the stability of Si-doped fullerenes is exemplified by considering the finite temperature evolution of heterofullerenes.",
keywords = "Atomic structure, Fullerenes, Molecular dynamics, Network glasses",
author = "Masahiko Matsubara and Massimo Celino and Salmon, {Philip S.} and Carlo Massobrio",
year = "2008",
month = jan,
day = "1",
doi = "10.4028/www.scientific.net/SSP.139.141",
language = "English",
isbn = "9783908451563",
series = "Solid State Phenomena",
publisher = "Trans Tech Publications",
pages = "141--150",
editor = "Murch, {Graeme E.} and Frederic Soisson and Veena Tikare and Kang, {Jeung Ku}",
booktitle = "Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior",
address = "Germany",
note = "Symposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007 ; Conference date: 26-11-2007 Through 30-11-2007",
}