ELECTRONIC-STRUCTURE OF A HYDROGEN IMPURITY NEAR A PD (111) SURFACE

We study the electronic structure of a hydrogen impurity near a Pd (11 1) surface, in a tight-binding model using the generalized phase shift and recursion method. The surface and subsurface tetrahedral and octa hedral adsorption positions are considered. Relaxation perpendicular t o the surface is assumed for the impurity. The surface tetrahedral pos ition is found to be the stablest one, in agreement with experimental results. Local densities of states and electronic occupations for thes e positions are presented and discussed.