CALCULATION OF THE ELECTRONIC-STRUCTURE OF STEPPED METAL-SURFACES

We perform systematic electronic-structure calculations for regularly stepped (vicinal) jellium surfaces with varying step densities, step heights, and electron densities within the local-density-functional theory. The results reproduce the experimentally observed linear dependence of the work function on the step density up to a very high step density. The induced change in the electrostatic potential and in the density of states in the neighborhood of the step site suggest higher chemical reactivity near steps than at low-index flat surfaces.