Dielectric response function PdHx system

Abstract

The calculations of electron structure of pure Pd and PdHx (x=1,2,3) system have been made ab initio in the range of local density approximation. Total energy of PdHx system has been calculated for the cases of different coordination of hydrogen atom (oct-and tetrahedral), the conclusion on their most probable location in metal lattice has been made. In the approximation of constant matrix element the imaginary part of permittivity constant function ?2(?) has been calculated. It was stated that dissolution of hydrogen in palladium increases values of the function ?2(?) in the investigated range of energies from 2 to 24 eV. Therefore in the case of radiation impact on PdHx system one can expect intensive excitement of the crystal electron subsystem, and, hence, decrease of potential barriers for hydrogen atom movement.