Vacancy formation and O adsorption at the Al(111) surface

2003/12/09 by Adam Kiejna, A. Kiejna · 1 citation
Engineering · Materials Science · #Metal and Thin Film Mechanics #Semiconductor materials and devices #ZnO doping and properties

paper · doi:10.1103/physrevb.68.235405

openalex publication_date 2003/12/09 · openalex created_date 2025/10/10 · openalex updated_date 2025/11/06

Abstract

First-principles methods are used to study the vacancy formation energy and its variation with depth, the energetics of the interaction of two point defects, adsorbed oxygen atom and vacancy, as well as substitutional oxygen adsorption at the Al(111) surface. The stability of different configurations of vacancies and oxygen atoms is examined. The vacancy formation energy decreases with the depth of the vacancy. Vacancies in subsurface layers increase the binding of oxygen adatoms in on-surface hollow sites. The surface and subsurface substitutional sites appear to be unstable for oxygen adsorption and are not stabilized by simultaneous on-surface adsorption.

Citations

• Self-Consistent Equations Including Exchange and Correlation Effects
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Cited by

• Atomic oxygen adsorption and incipient oxidation of the Pb(111) surface: A density-functional theory study