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The density near a critical composition of the AOT–water–decane microemulsion

Theoretical studies of the energetics and structures of atomic clusters

J. Chem. Phys. 91, 612 (1989); doi:10.1063/1.457447

Issue Date: 1 July 1989

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J. Xie and J. A. Northby
Department of Physics, University of Rhode Island, Kingston, Rhode Island 02881

David L. Freeman
Department of Chemistry, University of Rhode Island, Kingston, Rhode Island 02881

J. D. Doll
Los Alamos National Laboratory, MS G738, Los Alamos, New Mexico 87545
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. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 28 December 1988; accepted 24 March 1989
Permalink: http://link.aip.org/link/?JCPSA6/91/612/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.+d
    Studies of special atoms and molecules Atomic and molecular clusters
  • 35.20.Bm
    Experimentally derived information on atoms and molecules; instrumentation and techniques Molecules General molecular conformation and symmetry; stereochemistry
  • YEAR: 1988-89

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (20)
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