Density-functional study of oxygen adsorption on Mo(112)

TL;DR

This study uses first-principles calculations to analyze oxygen adsorption on Mo(112), identifying preferred sites at various coverages and examining a related surface reconstruction.

Contribution

It provides detailed insights into oxygen adsorption sites and stability of surface reconstructions on Mo(112) using density functional theory.

Findings

Bridge sites are favored at low and medium coverages.

At one monolayer, oxygen prefers quasi-threefold hollow sites.

The stability of the p(2×3) reconstruction is confirmed.

Abstract

Atomic oxygen adsorption on the Mo(112) surface has been investigated by means of first-principles total energy calculations. Among the variety of possible adsorption sites it was found that the bridge sites between two Mo atoms of the topmost row are favored for O adsorption at low and medium coverages. At about one monolayer coverage oxygen atoms prefer to adsorb in a quasi-threefold hollow sites coordinated by two first-layer Mo atoms and one second layer atom. The stability of a structural model for an oxygen-induced $p(2\times 3)$ reconstruction of the missing-row type is examined.