文档介绍：7 From the Cluster to the Liquid: Ab-Initio
Calculations on Realistic Systems Based on
First-Principles Molecular Dynamics
C. Massobrio1, M. Celino2, Y. Pouillon1,2, and . Billas3
1 Institut de Physique et de Chimie des Mat´eriaux de Strasbourg, 23 rue du
Loess, BP 43, 67034 Strasbourg Cedex 2, France
2 Ente per le Nuove ologie, l’Energia e l’Ambiente, . ia, CP 2400,
00100 Roma, Italy and Istituto Nazionale per la Fisica della Materia, Unit`adi
Ricerca Roma1, Italy
3 D´epartement de Biologie et de G´enomique Structurales, Institut de G´enetique
et de Biologie Mol´eculaire et Cellulaire, 1 rue Laurent Fries, BP 10142, 67404
Illkirch, France
Abstract. In both clusters and disordered systems the determination of struc-
tural properties often relies on qualitative interpretations of experimental data.
First-principles molecular dynamics provides a reliable atomic-scale tool to opti-
mize geometries and follow the dynamical evolution at different temperatures. We
present three examples of application of first-principles molecular dynamics to the
study of finite systems and disordered, works. In the first case, devoted to
the copper oxide clusters CuO2 and CuO6, the account of temperature effects and
a careful search of all isomer allows plement effectively photoelectron spec-
troscopy data. In the second example, we analyze the behavior of the C60 fullerene
when one or two silicon atoms are inserted in the cage to replace carbon atoms.
Silicon atoms correspond to chemically reactive sites of the fullerenes, giving rise to
local structural distortions. Then, we describe the determination of the structure
for liquid SiSe2 at thermal equilibrium. The microscopic origins of intermediate
range order are rationalized in terms work connectivity and specific features
appearing in the structure factors. Overall, first-principles molecular dynamics ap-
pears as a convincing method to corroborate experimental work and make reliable
predictions based