Document Type

Article

Date of Original Version

1989

Department

Chemistry

Abstract

Comparative calculations of the binding energy and structure of relaxed closed-shell clusters of icosahedral and cuboctahedral point group symmetry are reported. The atoms are presumed to interact via either the Lennard-Jones or the Aziz-Chen (HFD-C) pair potential. The IC structure is found to be lower in total energy for less than 14 shells (10 179 atoms) in the Lennard-Jones case and for less than 13 shells (8217 atoms) in the HFD-C case. Detailed energetics are analzyed in order to elucidate the mechanism for the transition from icosahedral to cuboctahedral symmetry.

Publisher Statement

© 1989 American Institute of Physics.

Comment

J. Xie and J. A. Northby are from the Department of Physics.

David L. Freeman is affiliated with the Department of Chemistry.

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