Open AccessTheoretical studies of the energetics and structures of atomic clusters
Author(s) -
Jun Xie,
J. A. Northby,
David L. Freeman,
J. D. Doll
Publication year - 1989
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.457447
Subject(s) - icosahedral symmetry , energetics , chemistry , symmetry (geometry) , shell (structure) , binding energy , crystallography , molecular dynamics , atomic physics , chemical physics , molecular physics , physics , computational chemistry , materials science , thermodynamics , geometry , mathematics , composite material
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.
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