Ab-initio density functional study of O on the Ag(001) surface
arXiv:cond-mat/0303351 · doi:10.1016/S0039-6028(03)00514-4
Abstract
The adsorption of oxygen on the Ag(001) is investigated by means of density functional techniques. Starting from a characterization of the clean silver surfaces oxygen adsorption in several modifications (molecularly, on-surface, sub-surface, Ag$_2$O) for varying coverage was studied. Besides structural parameters and adsorption energies also work-function changes, vibrational frequencies and core level energies were calculated for a better characterization of the adsorption structures and an easier comparison to the rich experimental data.
26 pages, 8 figures, Surf. Sci. accepted