Theoretical study of Sn adsorbed on the MgO(100) surface with defects - 11/06/18
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Abstract |
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 (O2− and Mg2+) 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 
center binds the Sn atom strongest and, in consequence, this atom acquires a significant amount of electronic charge.
Graphical abstract |
Highlights |
• | The adsorption of Sn at various sites on MgO(100) was characterized theoretically. |
• | Mg vacancies bind Sn very strongly and Sn becomes positively charged. |
• | Regular O2− sites and O vacancies exhibit much smaller adsorption energies. |
• | Of these sites, the center shows the largest magnitude of Sn adsorption energy. |
• | The triplet spin state of Sn is not always preserved upon adsorption. |
Keywords : Adsorption, Tin, Magnesium oxide, DFT calculations
Plan
Vol 21 - N° 7
P. 669-675 - juillet 2018 Retour au numéro
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