A first-principles study of oxygen adsorption and interaction with Al adatoms on Al(110)

We use first-principles density-functional theory to identify several stable binding sites for adsorbed O2 and O on Al(110). Our calculations indicate that it is energetically favorable for O2 to dissociate to two atoms on Al(110). When O2 dissociates, it is energetically favorable for the resulting O atoms to exist as dimers. We identify several possible configurations for O dimers on this surface, and quantify atomic interactions between an Al adatom and these dimers. Our work provides insight into the initial stages of oxidation of Al(110), as well as the role of oxygen impurities in Al thin-film epitaxy.