Density-Functional Study of Chemisorption of Oxygen on Al (111)

Abstract

ABSTRACTWe present ab initio studies of oxygen adsorption on Al (111) using a density-functional local-orbital method. Our results indicate that, for very low oxygen exposures, the oxygen atoms are incorporated in the first Al (111) layer. For exposures corresponding to approximately a monolayer of oxygen, an ordered oxygen overlayer with the O atoms sitting on the 3-fold sites was seen. These results are consistent with EXAFS experiments. We have also studied clean Al surfaces and have analyzed their surface relaxations.