A combined study of thermodynamic and first-principle calculation for single bond energy of Cu clusters

Abstract

In the past, single bond energy of nanomaterials did not attract much attention, since many of their properties show a direct relation to cohesive energy. However, it is the single bond energy that determines the interaction between two atoms and even their bond lengths. Through introducing the bond number and the size-dependent cohesive energy model, the size-related single bond energy ɛ(N) of Cu clusters is resolved in this work, with the support of a thermodynamic method combined with first-principle calculation. It is found that the single bond is gradually strengthened as the size drops when compared with the bulk. Moreover, this enhanced bond strength is greatly important, especially in analyzing the Raman shift of semiconductor nanoparticles.