Hostname: page-component-848d4c4894-v5vhk Total loading time: 0 Render date: 2024-06-29T08:29:44.314Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Tomanek, D., Aligia, A.A. and Balseiro, C.A., Phys. Rev. B32, 5051(1985).Google Scholar
2. Cleri, F. and Rosato, V., Phys. Rev. B48, 22(1993).Google Scholar
3. Berry, A., Illinck, J. and Natanson, G., Phys Rev. A30, 919(1990).Google Scholar
4. D'Agostino, G. and Rosato, V., Mat. Sci. Forum 195, 155(1995).Google Scholar
5. Int. Tables for X-Ray Crystallografy, Vol III; THE KYNOCH PRESS – Birmingham, England (1962)Google Scholar
6. Cervellino, A., Giannini, C. and Gagliardi, A., J. Appl. Crys. 36, 1148(2003).Google Scholar
7. Ida, T., Shimazaki, S, Hibino, H. and Toraya, H. J. Appl. Crys. 36, 1107 (2003).Google Scholar
8. D'Agostino, G., Pinto, A. and Mobilio, S., Phys. Rev. B 48, 146 (1993).Google Scholar
9. Zeller, R., Dederichs, P.H., Ujfalussy, B., Szunyogh, L. and Weinberger, P., Phys. Rev. B52, 8807(1995).Google Scholar
10. Cleveland, C. L. et al. Phys. Rev. Lett. 79 (1997) 1873.Google Scholar