Energy-distance relation for fcc transition metal nanocrystals

Department of Physics, Gebze Institute of Technology - Gebze, Kocaeli 41400, Turkey

^a cetin_kilic@gyte.edu.tr

Received: 24 September 2010
Accepted: 13 January 2011

Abstract

First-principles calculations have been performed to obtain the size- and shape-dependent energetics of the unary nanocrystals made of transition metal elements Ni, Cu, Rh, Pd, Ag, Ir, Pt, or Au. The variation of the nanocrystal chemical potential μ with the interatomic distance d has been studied, leading to derivation of an energy-distance (μ-d) relation. A variety of nanocrystal morphologies have been employed to explore general features of this relation. It is found that the curves representing the μ-d relationship for the entire set of nanocrystals could all be represented by a single universal function, regardless of the atomic species or the nanocrystal morphology or magnetic ground-state.