Ab initiostudies of the initial adsorption of oxygen onto the aluminum (100) surface

Publisher Website
Google Scholar
Abstract
Self-consistent unrestricted-Hartree-Fock calculations have been performed for the initial adsorption of oxygen onto the aluminum (100) surface. We have studied the three high-symmetry sites of this surface: on top, hole, and bridge. It is found that the oxygen is most strongly bound at the hole site. Comparisons with ultraviolet photoelectron spectroscopy, low-energy electron diffraction, and extended-x-ray-absorption fine-structure data also favor this site as the most active. Incorporation of oxygen beneath the aluminum surface is easily understood in terms of the bonding of oxygen at the bridge site.