7. From the Cluster to the Liquid: Ab-Initio Calculations on Realistic Systems Based on First-Principles Molecular Dynamics

  • C. Massobrio
  • M. Celino
  • Y. Pouillon
  • I.M.L. Billas
Part II Simulation from Nanoscopic Systems to Macroscopic Materials
Part of the Lecture Notes in Physics book series (LNP, volume 642)


In both clusters and disordered systems the determination of structural properties often relies on qualitative interpretations of experimental data. First-principles molecular dynamics provides a reliable atomic-scale tool to optimize 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, bulk networks. 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 to complement effectively photoelectron spectroscopy 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 of network connectivity and specific features appearing in the structure factors. Overall, first-principles molecular dynamics appears as a convincing method to corroborate experimental work and make reliable predictions based on well-established electronic structure techniques.


Silicon Atom Mulliken Charge Partial Structure Factor Short Range Chemical Order Homopolar Bond 
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Authors and Affiliations

  • C. Massobrio
    • 1
  • M. Celino
    • 2
  • Y. Pouillon
    • 1
    • 2
  • I.M.L. Billas
    • 3
  1. 1.Institut de Physique et de Chimie des Matériaux de Strasbourg, 23 rue du Loess, BP 43, 67034 Strasbourg Cedex 2France
  2. 2.Ente per le Nuove Tecnologie, l’Energia e l’Ambiente, C.R. Casaccia, CP 2400, 00100 Roma, Italy and Istituto Nazionale per la Fisica della Materia, Unità di Ricerca Roma1Italy
  3. 3.Département de Biologie et de Génomique Structurales, Institut de Génetique et de Biologie Moléculaire et Cellulaire, 1 rue Laurent Fries, BP 10142, 67404 IllkirchFrance

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