Theoretical studies of the energetics and structures of atomic clusters

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The Journal of Chemical Physics, ISSN: 0021-9606, Vol: 91, Issue: 1, Page: 612-619

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Xie, J.; Northby, J. A.; Freeman, David L.; Doll, J. D.
AIP Publishing; DigitalCommons@URI
Physics and Astronomy; Chemistry
article description
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 analyzed in order to elucidate the mechanism for the transition from icosahedral to cuboctahedral symmetry. © 1989 American Institute of Physics.