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

N. Bonini·A. Kokalj·A. Dal Corso·S. de Gironcoli·S. Baroni
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Abstract

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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N. Bonini, A. Kokalj, A. Dal Corso, S. de Gironcoli, S. Baroni. 2004-03-15. Structure and dynamics of oxygen adsorbed on Ag(100) vicinal surfaces. https://doi.org/10.1103/physrevb.69.195401

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