Geometric structure of anatase Ti O 2 ( 101 )

Jon P. W. Treacy (1) , Hadeel Hussain (1) , Xavier Torrelles (2) , David C. Grinter (3) , Gregory Cabailh (4, 5, 6) , Oier Bikondoa (7) , Christopher Nicklin (8) , Sencer Selcuk (9) , Annabella Selloni (9) , Robert Lindsay (1) , Geoff Thornton (3)

1 School of Materials
2 ICMAB - Institut de Ciència de Materials de Barcelona
3 London Center of Nanotechnology
4 INSP-E9 - Oxydes en basses dimensions
5 INSP - Institut des Nanosciences de Paris
6 INSP-E9 - Oxydes en basses dimensions
7 ESRF - European Synchrotron Radiation Facility
8 DIAMOND Light source
9 Department of Chemistry [Princeton]

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.

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Jon P. W. Treacy, Hadeel Hussain, Xavier Torrelles, David C. Grinter, Gregory Cabailh, et al.. Geometric structure of anatase Ti O 2 ( 101 ). Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2017, 95 (7), pp.075416. ⟨10.1103/PhysRevB.95.075416⟩. ⟨hal-01469021⟩