| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5375276 | Chemical Physics | 2009 | 4 Pages |
Abstract
Changes in the structural and electronic properties of TiO2 (anatase and rutile) due to the Al-doping are studied using a quantum-chemical approach based on the Hartree-Fock theory. The formation of hole polarons trapped at oxygen sites near the Al impurity has been discovered and their spatial configuration are discussed. The occurrence of well-localized one-center hole polarons in rutile may influence its photocatalytic activity. Optical absorption energy for this hole center is obtained, 0.4Â eV, using the ÎSCF approach.
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Authors
Arvids Stashans, Sthéfano Bermeo,