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.
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