Vibration and thermodynamic properties of the simple metal surfaces: DFT calculations

Abstract

The local thermodynamic and vibrational properties of the simple surfaces FCC transition and noble metals are studied using first principle DFT calculations. Our study shows the anisotropy of the local thermodynamic properties of the (110) surface for the temperature range 0–600 K and the dependence of the degree of anisotropy for a given surface on a specific material. At the same time, the predominantly isotropic nature of the local thermodynamic parameters is characteristic for the (100) and (111) surfaces of all investigated metals. The results are compared with the available theoretical and experimental data.