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

Giles W. Turner; Roy L. Johnston; Nicholas T. Wilson

doi:10.1063/1.481086

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

Giles W. Turner, Roy L. Johnston^*, Nicholas T. Wilson

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

43 Citations (Scopus)

Abstract

A many-body Gupta-type potential, derived by fitting bulk experimental parameters for aluminum, has been used to study geometric shell clusters of aluminum with icosahedral, decahedral, fcc, and bcc packing. The stabilities of fee-like octahedral clusters are compared with cuboctahedral and regularly truncated octahedral clusters. A stepwise pattern of truncation is observed and truncated octahedra are predicted to remain the preferred fcc-like structure until complete transition to the bulk fcc lattice.

Original language	English
Pages (from-to)	4773-4778
Number of pages	6
Journal	Journal of Chemical Physics
Volume	112
Issue number	10
DOIs	https://doi.org/10.1063/1.481086
Publication status	Published - 8 Mar 2000

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.481086

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N2 - A many-body Gupta-type potential, derived by fitting bulk experimental parameters for aluminum, has been used to study geometric shell clusters of aluminum with icosahedral, decahedral, fcc, and bcc packing. The stabilities of fee-like octahedral clusters are compared with cuboctahedral and regularly truncated octahedral clusters. A stepwise pattern of truncation is observed and truncated octahedra are predicted to remain the preferred fcc-like structure until complete transition to the bulk fcc lattice.

AB - A many-body Gupta-type potential, derived by fitting bulk experimental parameters for aluminum, has been used to study geometric shell clusters of aluminum with icosahedral, decahedral, fcc, and bcc packing. The stabilities of fee-like octahedral clusters are compared with cuboctahedral and regularly truncated octahedral clusters. A stepwise pattern of truncation is observed and truncated octahedra are predicted to remain the preferred fcc-like structure until complete transition to the bulk fcc lattice.

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

Abstract

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