Theoretical studies of the energetics and structures of atomic clusters
- Citation data:
The Journal of Chemical Physics, ISSN: 0021-9606, Vol: 91, Issue: 1, Page: 612-619
- Publication Year:
- Repository URL:
- http://digitalcommons.uri.edu/chm_facpubs/33; https://digitalcommons.uri.edu/cgi/viewcontent.cgi?article=1032&context=chm_facpubs
- Physics and Astronomy; Chemistry
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.