Single d-metals on F(sub S) and F(sub S)(super +) defects of MgO(001): A theoretical study across the periodic table

Single d-metal atoms on oxygen defects F(sub S) and F(sub S)(super +) of the MgO(001) surface are studied using density functional method combined with cluster models, embedded in an elastic polarizable environment. The implication for an experimental detection of metal atoms on oxide supports based on computed core-level energies are discussed.