Ab-initio density functional study of O on the Ag(001) surface

TL;DR

This study uses ab-initio density functional theory to analyze how oxygen adsorbs on the Ag(001) surface, exploring various configurations and providing detailed structural and electronic insights.

Contribution

It offers a comprehensive first-principles analysis of oxygen adsorption on Ag(001), including multiple adsorption modes and comparison with experimental data.

Findings

Different adsorption configurations characterized

Adsorption energies and work-function changes quantified

Vibrational and core level energies calculated

Abstract

The adsorption of oxygen on the Ag(001) is investigated by means of density functional techniques. Starting from a characterization of the clean silver surfaces oxygen adsorption in several modifications (molecularly, on-surface, sub-surface, Ag$_2$O) for varying coverage was studied. Besides structural parameters and adsorption energies also work-function changes, vibrational frequencies and core level energies were calculated for a better characterization of the adsorption structures and an easier comparison to the rich experimental data.