Theoretical Studies of the Energetics and Structures of Atomic Clusters

Authors

J. Xie, University of Rhode Island
J. A. Northby, University of Rhode IslandFollow
David L. Freeman, University of Rhode IslandFollow
Jimmie D. Doll

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.

Citation/Publisher Attribution

Xie, J., Northby, J. A., Freeman, D. L. & Doll, J. D. (1989). Theoretical Studies of the Energetics and Structure of Atomic Clusters. Journal of Chemical Physics, 91(1), 612-619. doi: 10.1063/1.457447

Available at: http://dx.doi.org/10.1063/1.457447

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.