| Literature DB >> 21825323 |
Akin Budi1, David J Henry, Julian D Gale, Irene Yarovsky.
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.Entities:
Year: 2009 PMID： 21825323 DOI： 10.1088/0953-8984/21/14/144206
Source DB: PubMed Journal: J Phys Condens Matter ISSN： 0953-8984 Impact factor: 2.333