Electronic structure and surface reconstruction of adsorbed oxygen on copper(001)

The electronic structure of the c(2 x 2) and the missing row (2root2 x root2-)R45degrees phases of chemisorbed O on Cu(0 0 1) at a coverage of 0.5 monolayers has been calculated using a full-potential semi-infinite embedding technique. Calculations are made over a range of Cu-O layer spacings, and from the change in the work function, the effective charge on 0 is obtained. The effective charge is the same for both phases of the O/Cu(001) surface with a value of -0.3\e\ on O, and consequently too small to drive any surface instability. The angular momentum-resolved density of states and energy-resolved charge densities are used to describe the binding and the spatial electronic overlap. at the surfaces. In the reconstructed (2root2 x root2)R45degrees phase the O and the surface Cu atoms undergo displacements, which optimises the bonding. (C) 2004 Elsevier B.V. All rights reserved.