Derivation of an empirical potential for gold with angular corrections

Abstract

From a detailed analysis of density-functional calculations on gold model clusters and surfaces, an empirical potential for gold, which includes angular corrections, is derived. This potential introduces higher-order nonlinear 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 the existing ones, such as a strong tendency of small Au clusters toward cage configurations, and represents a good starting point for future investigations.