Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5410105 | Journal of Molecular Liquids | 2016 | 7 Pages |
Abstract
We have determined the size-dependent equation of state (EoS) for the CuN (with NÂ =Â 147, 309, 561, 923, 1415) nanoclusters at 300Â K and 1Â 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
Hamed Akbarzadeh, Mohsen Abbaspour,