Binding energy of large icosahedral and cuboctahedral Lennard-Jones clusters
Document Type
Article
Date of Original Version
3-1-1989
Abstract
It is widely believed that the lowest energy configurations for small rare gas clusters have icosahedral symmetry. This contrasts with the bulk crystal structures which have cuboctahedral fcc symmetry. It is of interest to understand the transition between this finite and bulk behavior. To model this transition in rare gas clusters we have undertaken optimization studies within the Lennard-Jones pair potential model. Using a combination of Monte Carlo and Partan Search optimization methods, the lowest energy relaxed structures of Lennard-Jones clusters having icosahedral and cuboctahedral symmetry were found. Studies were performed for complete shell clusters ranging in size from one shell having 13 atoms to 14 shells having 10,179 atoms. It was found that the icosahedral structures are lower in energy than the cuboctahedral structures for cluster sizes having 13 shells or fewer. Additional studies were performed using the more accurate Aziz-Chen [HFD-C] pair potential parameterized for argon. The conclusions appear to be relatively insensitive to the form of the potential. © 1989 Springer-Verlag.
Publication Title, e.g., Journal
Zeitschrift für Physik D Atoms, Molecules and Clusters
Volume
12
Issue
1-4
Citation/Publisher Attribution
Northby, J. A., J. Xie, David Freeman, and J. D. Doll. "Binding energy of large icosahedral and cuboctahedral Lennard-Jones clusters." Zeitschrift für Physik D Atoms, Molecules and Clusters 12, 1-4 (1989): 69-71. doi: 10.1007/BF01426907.