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J Phys Condens Matter. 2009 Apr 8;21(14):144206. doi: 10.1088/0953-8984/21/14/144206. Epub 2009 Mar 18.

Comparison of embedded atom method potentials for small aluminium cluster simulations.

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  • 1Applied Physics, School of Applied Sciences, RMIT University, GPO Box 2476V, Melbourne, VIC 3001, Australia.

Abstract

In this paper, we present a comparison of the performance of a series of embedded atom method potentials for the evaluation of bulk and small aluminium cluster geometries and relative energies, against benchmark density functional theory calculations. In general, the non-pairwise potential-B (NP-B), which was parametrized against Al cluster data, performs the best.

PMID:
21825323
[PubMed]
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