Ab-initio density functional study of O on the Ag(001) surface

Details Ab-initio density functional study of O on the Ag(001) surface Ab-initio density functional study of O on the Ag(001) surface

2003-03-18

arxiv.org/abs/cond-mat/0303351v1

Physics

Condensed Matter

Materials Science

26 pages, 8 figures, Surf. Sci. accepted

Scientific paper

10.1016/S0039-6028(03)00514-4

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.

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