First-principles study of the adsorption of oxygen atoms on copper nanowires

By using first-principles calculations, we have systematically investigated the structural stability and electronic properties of a single oxygen atom adsorbed on the surface of foursquare Cu nanowires for a wide range of adsorption sites. In view of binding energy maximization, we found that the long bridge site at the edge of the Cu nanowires is the most stable site for oxygen adsorption, which is always slightly energetically favorable compared with the hollow site at the surface. The electron transferring from Cu atoms to O adatom and a significant polarization indicate the O—Cu chemical bond, showing some degree of ionic character. In addition, the hybridization between O-2p and Cu-3d states implies the O—Cu bond which also shows some degree of covalence character. The main factors which affect the oxygen preferred adsorption site are analyzed from the local geometrical configurations and electronic properties.