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. © 2008 The American Physical Society.
Derivation of an empirical potential for gold with angular corrections / S. Olivier, R. Conte, A. Fortunelli. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 77:5(2008 Feb). [10.1103/PhysRevB.77.054104]
Derivation of an empirical potential for gold with angular corrections
R. ContePenultimo
;
2008
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. © 2008 The American Physical Society.File | Dimensione | Formato | |
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