Position and concentration dependence of the hydrogen-induced state on Pd(111)

Abstract

We have studied the electronic structure of hydrogen in and on palladium using non-self-consistent layer Korringa-Kohn-Rostoker calculations. These included Pd and H monolayers, three-layer Pd films with monolayers of hydrogen outside and inside, and a p(2×2) overlayer. We find that the hydrogen-induced state is practically the same for the monolayers inside and outside but for the (1/4) monolayer outside it is much narrower and closer to the bulk Pd states. These results are compared with existing angle-resolved photoemission data for H on Pd.