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Energetics of oxygen vacancies at rutile TiO 2(110) surface

Energetics of oxygen vacancies at rutile TiO 2(110) surface,10.1016/j.ssc.2007.08.043,Solid State Communications,T. Pabisiak,A. Kiejna

Energetics of oxygen vacancies at rutile TiO 2(110) surface   (Citations: 1)
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Density functional theory and a projector-augmented wave method are applied to study defected TiO2(110) surface. Three types of a single oxygen vacancy created in surface and in subsurface layers are examined. The variation of the vacancy formation energy and the changes in structural and electronic properties of oxygen-deficient rutile surface are investigated as a function of the vacancy depth. We find that the formation of bridging and sub-bridging O vacancies in odd layers of the slab is favored over even layers.
Journal: Solid State Communications - SOLID STATE COMMUN , vol. 144, no. 7, pp. 324-328, 2007
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