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.

DOI: 10.1504/IJNT.2011.044434

International Journal of Nanotechnology, 2011 Vol.8 No.10/11/12, pp.898 - 906

Available online: 23 Dec 2011 *

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