Structure and dynamics of oxygen adsorbed on Ag(100) vicinal surfaces

Details Structure and dynamics of oxygen adsorbed on Ag(100) vicinal surfaces Structure and dynamics of oxygen adsorbed on Ag(100) vicinal surfaces

2004-03-15

arxiv.org/abs/cond-mat/0403371v1

Physics

Condensed Matter

Materials Science

17 pages, 7 tables, 12 figures. To appear in Phys. Rev. B

Scientific paper

10.1103/PhysRevB.69.195401

The structure and dynamics of atomic oxygen adsorbed on Ag(410) and Ag(210) surfaces have been investigated using density functional theory. Our results show that the adsorption configuration in which O adatoms decorate the upper side of the (110) steps forming O--Ag--O rows is particularly stable for both surfaces. On Ag(210), this arrangement is more stable than other configurations at all the investigated coverages. On Ag(410), adsorption on the terrace and at the step edge are almost degenerate, the former being slightly preferred at low coverage while the latter is stabilized by increasing the coverage. These findings are substantiated by a comparison between the vibrational modes, calculated within density-functional perturbation theory, and the HREEL spectrum which has been recently measured in these systems.

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