Oxygen Vacancy Clustering at the Ceria(111) surface
(English)Manuscript (preprint) (Other academic)
Oxygen vacancy clustering at the ceria(111) surface have been studied with both force-field and density function theory methods. Two of the methods predict that stable clusters of surface oxygen vacancies should form on these surface, as seen in numerous experimental studies. We propose that vacancy clustering of both surface and sub-surface vacancies follow the simple principle of sharing their Ce(III) neighbors. For surface oxygen vacancies this leads to compact clusters separated by one surface lattice constant. On the other hand for sub-surface this leads to sparse clusters separated by two surface lattice constants.
IdentifiersURN: urn:nbn:se:uu:diva-168002OAI: oai:DiVA.org:uu-168002DiVA: diva2:489813