Dissemin is shutting down on January 1st, 2025

Published in

Inderscience, International Journal of Nanotechnology, 10/11/12(8), p. 898

DOI: 10.1504/ijnt.2011.044434

Links

Tools

Export citation

Search in Google Scholar

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

Journal article published in 2011 by Micha Polak, Leonid Rubinovich ORCID
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Orange circle
Postprint: archiving restricted
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

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.