In this work we investigate the vibrational properties of atomic oxygen on Ag(2 1 0) in a mixed on-surface + sub-surface adsorption configuration using density-functional perturbation theory. In particular, we consider a geometry in which oxygen decorates the steps and an additional O species is located in an octahedral sub-surface site just below an Ag step atom. This structure presents a mode at 55 meV due to the coupled vibration of on-surface and sub-surface O species, which is close to that observed in HREEL spectra.
On-surface and sub-surface oxygen adsorption on Ag(210): vibrational properties / Bonini, N.; Dal Corso, A.; Kokalj, A.; de Gironcoli, S.; Baroni, S.. - In: SURFACE SCIENCE. - ISSN 0039-6028. - 587:1-2(2005), pp. 50-54. [10.1016/j.susc.2005.04.051]
On-surface and sub-surface oxygen adsorption on Ag(210): vibrational properties
Bonini, N.;Dal Corso, A.;Kokalj, A.;de Gironcoli, S.;Baroni, S.
2005-01-01
Abstract
In this work we investigate the vibrational properties of atomic oxygen on Ag(2 1 0) in a mixed on-surface + sub-surface adsorption configuration using density-functional perturbation theory. In particular, we consider a geometry in which oxygen decorates the steps and an additional O species is located in an octahedral sub-surface site just below an Ag step atom. This structure presents a mode at 55 meV due to the coupled vibration of on-surface and sub-surface O species, which is close to that observed in HREEL spectra.| File | Dimensione | Formato | |
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