Comparison of embedded atom method potentials for small aluminium cluster simulations
MetadataShow full item record
Budi, Akin and Henry, David and Gale, Julian and Yarovsky, Irene. 2009. Comparison of embedded atom method potentials for small aluminium cluster simulations. Journal of Physics: Condensed Matter. 21: pp. 1-12.
Journal of Physics: Condensed Matter
School of Science
Science and Engineering
Nanochemistry Research Institute (Research Institute)
A link to the journal's website is available at: http://www.iop.org/EJ/abstract/0953-8984/21/14/144206
In this paper, we present a comparison of the performance of a series of embedded atom methodpotentials for the evaluation of bulk and small aluminium cluster geometries and relativeenergies, against benchmark density functional theory calculations. In general, the non-pairwisepotential-B (NP-B), which was parametrized against Al cluster data, performs the best.