Study on the electronic structures of the reduced anatase TiO2 by the first-principle calculation
Employing the first-principle calculations based on the density functional theory (DFT) and the Molecule Orbital theory (MO), we have researched the electronic structures of the reduced anatase TiO2 and its visible light photoactivity. The study is emphasized on the O vacancy, including the componen...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
Pergamon
2012
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/9683 |