Structure and electronic properties of small gold clusters

Abstract

Abstract Structure and electronic properties of small Au nanoclusters study was performed using density functional theory with pseudopotential in relativistic approximation. Density of states of the valence band, projected density of states was calculated, Bader charge density analysis is presented. The spatial behavior of the density of states was studied. Charge-momentum spatial anisotropy observed in symmetrical nanoclusters, electronic states on Fermi level of 1nm clusters founded to be caused mostly by d5/2 surface states.