A method was developed to account for the size dependence of the vacancy formation energy of metallic nano-particles. The input parameters of the method were surface energy, atom radius and shear modulus of the corresponding bulk material. On the basis of this method, calculations were made of the size-dependence of the vacancy formation energy of Au nano-particles. The calculated results showed that the vacancy formation energy decreased with decreasing particle size; which agreed qualitatively with the results given by the melting-point variation of nano-particles.

Size Dependence of Vacancy Formation Energy of Metallic Nanoparticles. W.H.Qi, M.P.Wang: Physica B, 2003, 334[3-4], 432-5