Investigation of geometric shell aluminum clusters using the Gupta many-body potential

Citation
Gw. Turner et al., Investigation of geometric shell aluminum clusters using the Gupta many-body potential, J CHEM PHYS, 112(10), 2000, pp. 4773-4778
Citations number
20
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
112
Issue
10
Year of publication
2000
Pages
4773 - 4778
Database
ISI
SICI code
0021-9606(20000308)112:10<4773:IOGSAC>2.0.ZU;2-6
Abstract
A many-body Gupta-type potential, derived by fitting bulk experimental para meters for aluminum, has been used to study geometric shell clusters of alu minum with icosahedral, decahedral, fcc, and bcc packing. The stabilities o f fcc-like octahedral clusters are compared with cuboctahedral and regularl y truncated octahedral clusters. A stepwise pattern of truncation is observ ed and truncated octahedra are predicted to remain the preferred fcc-like s tructure until complete transition to the bulk fcc lattice. (C) 2000 Americ an Institute of Physics. [S0021-9606(00)71110-X].