Geometric structure of anatase Ti O 2 ( 101 )
Résumé
Surface x-ray diffraction has been used to determine the quantitative structure of the (101) termination of anatase TiO2. The atomic displacements from the bulk-terminated structure are significantly different from those previously calculated with density functional theory (DFT) methods with discrepancies for the Ti displacements in the [101 ̄] direction of up to 0.3 A ̊ . DFT calculations carried out as part of the current paper provide a much better agreement through improved accuracy and thicker slab models.
| Origine | Publication financée par une institution |
|---|
Loading...