An Empirical Many-Body Potential Function for Aluminum. Application to Solid Phases and Microclusters

Roy L. Johnston and Jian-Yun Fang

School of Chemistry and Molecular Sciences, University of Sussex, Falmer, Brighton BN1 9QJ, United Kingdom.

Article: Journal of Chemical Physics 1993, 97, 7809-7821.

Abstract

An empirical two-plus-three-body potential developed by Murrell and co-workers [J.N. Murrell and R.A. Rodriguez-Ruiz, Mol. Phys. 71, 823, (1990)], is applied to the study of fcc aluminum. The parameters in the potential are derived by fitting the experimental phonon dispersion curves and elastic constants. Calculations using this potential, on a number of one-, two- and three-dimensional extended systems give results which are in quantitative agreement with recent ab initio calculations [I.J. Robertson, M.C. Payne and V. Heine, Europhys. Lett. 15, 301 (1991)]. Calculations on small- and medium-sized aluminum clusters give cluster geometries and growth patterns which agree qualitatively with previous ab initio molecular orbital and density functional studies.

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