On-surface and Subsurface Adsorption of Oxygen on Stepped Ag(210) and Ag(410) Surfaces

Details On-surface and Subsurface Adsorption of Oxygen on Stepped Ag(210) and Ag(410) Surfaces On-surface and Subsurface Adsorption of Oxygen on Stepped Ag(210) and Ag(410) Surfaces

2003-11-05

arxiv.org/abs/cond-mat/0311093v1

Physics

Condensed Matter

8 pages, 4 figures and 1 table

Scientific paper

10.1016/j.susc.2004.06.066

The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface adsorption results in strong lattice distortion which makes it energetically unfavoured. However subsurface sites are significantly stabilised when a sufficient amount of O adatoms is present on the surface. At high enough O coverage on the Ag(210) surface the mixed on-surface + subsurface O adsorption is energetically favoured with respect to the on-surface only adsorption. Instead, on the Ag(410) surface, at the coverage we have considered (3/8 ML), the existence of stable terrace sites makes the subsurface O incorporation less favourable. These findings are compatible with the results of recent HREEL experiments which have actually motivated this work.

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