Распреление электронной плотности в системе никель-водород

Abstract

The results of first-principle calculations of electron density distribution and density difference between electrons with different spins in the Ni-H system is presented. Placements of hydrogen in the interstitial sites of nickel lattice leads to an increase in the covalent component of the chemical bond between the nearest H and Ni atoms. Analysis of the difference in the density of electrons with spin up and spin down in the Ni-H system shows that with increasing hydrogen concentration in nickel this difference of electron density in an interstitial region decreases.