Broken-Bond Rule for the Surface Energies of Noble Metals

Abstract

Using two different full-potential ab-initio techniques we introduce a simple, universal rule based on the number of broken first-neighbor bonds to determine the surface energies of the three noble metals Cu, Ag and Au. When a bond is broken, the rearrangement of the electronic charge for these metals does not lead to a change of the remaining bonds. Thus the energy needed to break a bond is independent of the surface orientation. This novel finding can lead to the development of simple models to describe the energetics of a surface like step and kink formation, crystal growth, alloy formation, equilibrium shape of mesoscopic crystallites and surface faceting.