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Geometric structure of anatase TiO2(101)

Treacy, JPW; Hussain, H; Torrelles, X; Grinter, DC; Cabailh, G; Bikondoa, O; Nicklin, C; ... Thornton, G; + view all (2017) Geometric structure of anatase TiO2(101). PHYSICAL REVIEW B , 95 (7) 10.1103/PhysRevB.95.075416. Green open access

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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.

Type: Article
Title: Geometric structure of anatase TiO2(101)
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevB.95.075416
Publisher version: http://dx.doi.org/10.1103/PhysRevB.95.075416
Language: English
Additional information: Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.
Keywords: Science & Technology, Physical Sciences, Physics, Condensed Matter, Physics, X-RAY-DIFFRACTION, SURFACE-STRUCTURE, TIO2 SURFACES, RUTILE, POLYMORPHS
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1553722
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