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Broken-Bond Rule for the Surface Energies of Noble Metals

I. Galanakis·G. Bihlmayer·V. Bellini·N. Papanikolaou·R. Zeller·S. Bluegel·P. H. Dederichs
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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.

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I. Galanakis, G. Bihlmayer, V. Bellini, N. Papanikolaou, R. Zeller, S. Bluegel, P. H. Dederichs. 2001-10-11. Broken-Bond Rule for the Surface Energies of Noble Metals. https://doi.org/10.1209/epl%2Fi2002-00413-7

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