Coordination-dependent bond energies derived from DFT surface-energy data for use in computations of surface segregation phenomena in nanoclusters

Theoretical computations of alloy surface phenomena, such as elemental segregation, within atomic pair-interaction models, necessitate the use of reliable bond energies as input. This work introduces the idea to extract the coordination dependence of bond energies from density-functional theory (DFT) computed surface energy anisotropy. Polynomial functions are fitted to DFT data reported recently for surface energies of pure Pt, Rh and Pd. Compared to other approaches, the proposed method is highly transparent, and is expected to yield better insight into the origin of alloy segregation phenomena at surfaces of bulk and nanoclusters.