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Geometric structure of anatase Ti O 2 ( 101 )

DOI: 10.1103/PhysRevB.95.075416 DOI Help

Authors: Jon P. W. Treacy (The University of Manchester) , Hadeel Hussain (The University of Manchester) , Xavier Torrelles (Instituto de Ciencia de Materiales de Barcelona-CSIC) , David C. Grinter (University College London) , Gregory Cabailh (Sorbonne Universités) , Oier Bikondoa (ESRF; University of Warwick) , Christopher Nicklin (Diamond Light Source) , Sencer Selcuk (Princeton University) , Annabella Selloni (Princeton University) , Robert Lindsay (The University of Manchester) , Geoff Thornton (London Centre for Nanotechnology and Department of Chemistry, University College London)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Physical Review B , VOL 95

State: Published (Approved)
Published: January 2017
Diamond Proposal Number(s): 11345

Open Access Open Access

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.

Subject Areas: Materials, Physics

Instruments: I07-Surface & interface diffraction