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

SURFACE SCIENCE

卷:531

Article

Gajdos, M ; Eichler, A ; Hafner, J

关键词: density functional calculations;    silver;    oxygen;    chemisorption;    oxidation;   

DOI  :  10.1016/S0039-6028(03)00514-4

来源: Elsevier

【 摘 要 】

The adsorption of oxygen on the Ag(1 0 0) 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, subsurface, Ag2O) 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. (C) 2003 Elsevier Science B.V. All rights reserved.

【 授权许可】

Free