Article ID Journal Published Year Pages File Type
5410105 Journal of Molecular Liquids 2016 7 Pages PDF
Abstract
We have determined the size-dependent equation of state (EoS) for the CuN (with N = 147, 309, 561, 923, 1415) nanoclusters at 300 K and 1 bar 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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
, ,