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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.

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© 1989 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Xie, J.A. Northby, D.L. Freeman and J.D. Doll, “Theoretical Studies of the Energetics and Structure of Atomic Clusters,” Journal of Chemical Physics, 91, 612 (1989) and may be found at