Geometric structure of anatase

Abstract

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 [10¯1] direction of up to 0.3Å.DFT calculations carried out as part of the current paper provide a much better agreement through improved accuracy and thicker slab models.