Влияние распределения валентной электронной плотности в плёнке Cr/Zr на характер связи водород-металл

Abstract

We performed an ab initio study of the interaction of hydrogen atoms with the Cr surface and the Cr/Zr interface. The valence electron density distribution was obtained by the pseudopotential method performed in ABINIT package. The presence of negatively charged Cr atomic layers on Cr surface and at Cr/Zr interface, as well as positively charged Zr atomic layers at Cr/Zr interface, was shown based on the results of Bader charge analysis; the presence of the electrical dipole moment is also noticed. It is found, that the hydrogen-metal bonds at Cr/Zr interface a have high degree of bond iconicity and the hydrogen-metal bonds on Cr surface have a high degree of bond covalency