Comparison of embedded atom method potentials for small aluminium cluster simulations
Budi, A., Henry, D.J., Gale, J.D and Yarovsky, I. (2009) Comparison of embedded atom method potentials for small aluminium cluster simulations. Journal of Physics: Condensed Matter, 21 (14). p. 144206.
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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.
|Publication Type:||Journal Article|
|Publisher:||IOP Publishing Ltd.|
|Copyright:||© 2009 IOP Publishing Ltd.|
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