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Here we report a systematic study on the structural and energetic properties of the stoichiometric and reduced anatase (001) surfaces by using periodic density functional calculations. Structural and energetic properties for different surface models are investigated, as well as their stability as a function of the slab thickness. The calculations indicated that a 3×3×6 model is adequate to describe...
A systematic theoretical study based on periodic density functional theory (DFT) calculations using GGA and GGA+U approaches has been carried out to establish the thermodynamic stability of O by F substitution on the (001) and (101) surfaces of anatase. All calculations consistently predict that for both surfaces F implantation is more favorable at surface sites than at subsurface sites. However,...
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