First-principles calculations were made of the adsorption of oxygen on the Cu(110) surface. The stable adsorption sites of chemisorbed atomic oxygen on the clean unreconstructed surface were investigated at 1/6, 1/2, 2/3 and 1ML coverage. For the low coverage case, the O atom was found to be most stable in a position close to the fourfold hollow site. At half-coverage, the most stable structure was - in agreement with experiment - the (2 x 1) pairing row reconstruction. The electronic properties of the (2 x 1) reconstruction were evaluated and discussed in detail. To study the growth of the (2 x 1) added row reconstruction an investigation of the diffusion pathways of Cu and O adatoms on the surface was presented. The diffusion barriers for O adatoms were found to be 150meV in the [1¯10] and 300meV in the [001] direction. For Cu adatoms, both the so-called jump mechanism, by which diffusion parallel to the [001] troughs was accomplished, and the so-called exchange mechanism, which was responsible for the diffusion parallel to the [1¯10] direction, were investigated, and the diffusion barriers were evaluated. It was found that the exchange mechanism had a slightly higher barrier (350meV) than the jump mechanism (230meV). The process responsible for the growth of Cu–O–Cu chains parallel to the [001] direction was discussed.

First Principles Calculation of Oxygen Adsorption and Reconstruction of Cu(110) Surface. S.Y.Liem, G.Kresse, J.H.R.Clarke: Surface Science, 1998, 415[1-2], 194-211