Authors Referees APS Members |
December 2007, to be published in Physical Review B1
Derivation of an empirical potential for gold with angular corrections
From a detailed analysis of DF/PW91 calculations on gold model clusters and surfaces, an empirical potential for gold, which includes angular corrections, is derived. This potential introduces higher-order non-linear terms (specifically, the product dipole-quadrupole) that do not seem to have been previously used, but that are necessary to describe directionality effects in the gold-gold interaction. Preliminary tests show that the proposed empirical potential possesses novel features with respect to existing ones, such as a strong tendency of small Au clusters toward cage configurations, and represents a good starting point for future investigations. © 2008 The American Physical Society.
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