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On Molecular Dynamics Simulation of Metal Clusters and Their XRD and ELNES Spectra

Published online by Cambridge University Press:  01 February 2011

G. D'Agostino  and
M. Gusso
G. D'Agostino
Affiliation:
Unità “Materiali”, ENEA - Ente per le Nuove Tecnologie l'Energia e l'Ambiente
M. Gusso
Affiliation:
Unità “Materiali”, ENEA - Ente per le Nuove Tecnologie l'Energia e l'Ambiente
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Abstract

We report on molecular dynamics calculation of few selected metal clusters by means of classical many-body potential. Despite simplicity of the approach, structural and thermodynamic properties have been achieved, such as an estimation of melting temperature lowering with size. As expected, coexistence ranges are observed instead of a single temperature transition. Phonon spectra have been also evaluated. Thermal atomic displacements at low temperature have been, in turn, estimated by means of Bose statistics.

This work is intended as a step toward computer aided interpretation of cluster characterization by X-ray's or electron beams. Therefore, X-rays diffraction patterns and near edge electron energy loss have been simulated for different model structures in order to provide insights on those characterization technique capabilities.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 788: Symposium L – Continuous Nanophase and Nanostructured Materials , 2003 , L10.3
Copyright
Copyright © Materials Research Society 2004

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References

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