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

TL;DR

This study uses density functional theory to analyze the structure and behavior of atomic oxygen adsorbed on vicinal silver surfaces, revealing stable configurations and vibrational properties consistent with experimental spectra.

Contribution

It provides detailed insights into the stable adsorption configurations and vibrational modes of oxygen on Ag(410) and Ag(210) surfaces, supported by theoretical and experimental comparison.

Findings

O adatoms form stable O--Ag--O rows on both surfaces.

On Ag(210), the O configuration is consistently more stable.

On Ag(410), terrace and step edge adsorption are nearly degenerate in stability.

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.