Abstract 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, the absolute value of the implantation energy has been found to largely depend on the density functional. This fact has strong implications in the study of doped oxides for those cases where accurate values of substitution energies are required. © 2013 Elsevier B.V

Ortega, Y., Lamiel Garcia, O., Hevia, D., Tosoni, S., Oviedo, J., San Miguel, M., et al. (2013). Theoretical study of the Fluorine doped anatase surfaces. SURFACE SCIENCE, 618, 154-158 [10.1016/j.susc.2013.09.010].

Theoretical study of the Fluorine doped anatase surfaces

TOSONI, SERGIO PAOLO;
2013

Abstract

Abstract 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, the absolute value of the implantation energy has been found to largely depend on the density functional. This fact has strong implications in the study of doped oxides for those cases where accurate values of substitution energies are required. © 2013 Elsevier B.V
Articolo in rivista - Articolo scientifico
Keywords Photocatalysis F doped Titania DFT DFT+U; Surfaces and Interfaces; Condensed Matter Physics; Materials Chemistry2506 Metals and Alloys; Surfaces, Coatings and Films
English
2013
618
154
158
none
Ortega, Y., Lamiel Garcia, O., Hevia, D., Tosoni, S., Oviedo, J., San Miguel, M., et al. (2013). Theoretical study of the Fluorine doped anatase surfaces. SURFACE SCIENCE, 618, 154-158 [10.1016/j.susc.2013.09.010].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/155706
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