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.
Postscript Files