Investigation of size dependence of the properties of Cu nanoclusters using molecular dynamics simulations

Abstract

We have determined the size-dependent equation of state (EoS) for the CuN (with N=147, 309, 561, 923, 1415) nanoclusters at 300K and 1bar using molecular dynamics (MD) simulations. Some features of the EoS criteria, such as the bulk modulus at the zero-pressure limit and the isobaric thermal expansion of the Cu nanoclusters have been also calculated. We have also investigated the effect of the size dependence on many other properties of the Cu nanoclusters such as the average coordination number, cohesive energy, Debye temperature, surface energy, self-diffusion coefficient, and radial distribution function.