The preferred charge and spin state of an interstitial (Ti(int)) atom in reduced bulk rutile or anatase Ti(1+x)O(2) has been investigated with spin-polarized hybrid density functional theory (DFT) calculations. A neutral Ti(int) placed in an interstitial cavity of titania spontaneously transforms into a Ti(3+) ion with nearly one electron localized on the 3d shell; the remaining three electrons are donated to the lattice Ti ions. Spin polarization is essential to obtain a correct description of the electronic structure of the defect.

Finazzi, E., DI VALENTIN, C., & Pacchioni, G. (2009). Nature of Ti Interstitials in Reduced Bulk Anatase and Rutile TiO(2). JOURNAL OF PHYSICAL CHEMISTRY. C, 113(9), 3382-3385 [10.1021/jp8111793].

Nature of Ti Interstitials in Reduced Bulk Anatase and Rutile TiO(2)

FINAZZI, EMANUELE;DI VALENTIN, CRISTIANA;PACCHIONI, GIANFRANCO
2009

Abstract

The preferred charge and spin state of an interstitial (Ti(int)) atom in reduced bulk rutile or anatase Ti(1+x)O(2) has been investigated with spin-polarized hybrid density functional theory (DFT) calculations. A neutral Ti(int) placed in an interstitial cavity of titania spontaneously transforms into a Ti(3+) ion with nearly one electron localized on the 3d shell; the remaining three electrons are donated to the lattice Ti ions. Spin polarization is essential to obtain a correct description of the electronic structure of the defect.
Articolo in rivista - Articolo scientifico
oxide semiconductors, doping, DFT calculations
English
Finazzi, E., DI VALENTIN, C., & Pacchioni, G. (2009). Nature of Ti Interstitials in Reduced Bulk Anatase and Rutile TiO(2). JOURNAL OF PHYSICAL CHEMISTRY. C, 113(9), 3382-3385 [10.1021/jp8111793].
Finazzi, E; DI VALENTIN, C; Pacchioni, G
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10281/23758
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