Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 113, Issue 9, Pages 3382-3385Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp8111793
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Funding
- Italian MIUR
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The preferred charge and spin state of an interstitial (Ti-int) atom in reduced bulk rutile or anatase Ti1+xO2 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 Ti3+ 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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