Title: Coordination-dependent bond energies derived from DFT surface-energy data for use in computations of surface segregation phenomena in nanoclusters
Authors: Micha Polak; Leonid Rubinovich
Addresses: Department of Chemistry, Ben-Gurion University, Beer-Sheva 84105, Israel. ' Department of Chemistry, Ben-Gurion University, Beer-Sheva 84105, Israel
Abstract: 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.
Keywords: coordination-dependent bond energies; surface energy anisotropy; surface segregation; alloy nanoclusters; platinum; rhodium; palladium; density functional theory; nanotechnology.
International Journal of Nanotechnology, 2011 Vol.8 No.10/11/12, pp.898 - 906
Published online: 23 Dec 2011 *Full-text access for editors Access for subscribers Purchase this article Comment on this article