Theoretical study of Sn adsorbed on the MgO(100) surface with defects

摘要

In this study, the adsorption of Sn atom at various sites on the MgO(100) surface was characterized using a theoretical approach based on density functional theory calculations. Both regular adsorption centers (O~(2-) and Mg~(2+)) and defects (such as neutral and charged O and Mg vacancies) were considered. Several key parameters for these sites with the adsorbed Sn atom were determined to provide its geometric, energetic, and electronic characterization. The interaction between Sn and the Mg vacancy sites is very strong and is associated with a relatively small distance of the adsorbed Sn atom from the surface and with a large electronic charge transfer from Sn to the surface. A much smaller strength of Sn atom adsorption is observed for the O vacancies and regular sites. Among them, the F_s~0 center binds the Sn atom strongest and, in consequence, this atom acquires a significant amount of electronic charge.