Self-consistent electronic structure and chemisorption bonding of oxygen on Al(111) surfaces

Abstract

The self-consistent linearized augmented plane wave method for treating the electronic structure of thin films has been applied to the study of the chemisorption of oxygen on the Al(111) surface. The thin film (slab) consists of an Al(111) five-layer film with a (1×1) oxygen overlayer on each side. Results presented include the work function, energy bands along high-symmetry directions, layered projected density of states, self-consistent total charge density, and charge density of some O-induced chemisorption states. The calculated location and dispersion of the O $2p$ bands along $\overline{T}$ agrees quite well with polarized angle-resolved-photoemission measurements. The results suggest that the model system with the extended x-ray absorption fine-structure distance between oxygen and metal surface equal to 0.70 Å is quite good for describing the unique oxygen chemisorption phase existing on the Al(111) surface.