Energy-distance relation for fcc transition metal nanocrystals

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 mu with the interatomic distance d has been studied, leading to derivation of an energy-distance (mu-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 mu-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. Copyright (C) EPLA, 2011