Geometric structure of anatase Ti O2(101)

Jon P W Treacy; Hadeel Hussain; Xavier Torrelles; David C. Grinter; Gregory Cabailh; Oier Bikondoa; Christopher Nicklin; Sencer Selcuk; Annabella Selloni; Robert Lindsay; Geoff Thornton

doi:10.1103/PhysRevB.95.075416

Geometric structure of anatase Ti O2(101)

Jon P W Treacy
, Hadeel Hussain
, Xavier Torrelles
, David C. Grinter
, Gregory Cabailh
, Oier Bikondoa
, Christopher Nicklin
, Sencer Selcuk
, Annabella Selloni
, Robert Lindsay
, Geoff Thornton

Campus UAB
CNRS-UMR 7588
The European Synchrotron Radiation Facility (ESRF),
The University of Warwick
Diamond Light Source Ltd
Princeton University
Ramsay Memorial Fellowship Trust

Research output: Contribution to journal › Article › peer-review

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 [101] 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.

Original language	English
Article number	075416
Journal	Physical Review B: covering condensed matter and materials physics
Volume	95
Issue number	7
DOIs	https://doi.org/10.1103/PhysRevB.95.075416
Publication status	Published - 14 Feb 2017

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10.1103/PhysRevB.95.075416Licence: CC BY

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title = "Geometric structure of anatase Ti O2(101)",

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 [101] direction of up to 0.3{\AA}. DFT calculations carried out as part of the current paper provide a much better agreement through improved accuracy and thicker slab models.",

author = "Treacy, \{Jon P W\} and Hadeel Hussain and Xavier Torrelles and Grinter, \{David C.\} and Gregory Cabailh and Oier Bikondoa and Christopher Nicklin and Sencer Selcuk and Annabella Selloni and Robert Lindsay and Geoff Thornton",

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T1 - Geometric structure of anatase Ti O2(101)

AU - Treacy, Jon P W

AU - Hussain, Hadeel

AU - Torrelles, Xavier

AU - Grinter, David C.

AU - Cabailh, Gregory

AU - Bikondoa, Oier

AU - Nicklin, Christopher

AU - Selcuk, Sencer

AU - Selloni, Annabella

AU - Lindsay, Robert

AU - Thornton, Geoff

PY - 2017/2/14

Y1 - 2017/2/14

N2 - 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 0.3Å. DFT calculations carried out as part of the current paper provide a much better agreement through improved accuracy and thicker slab models.

AB - 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 0.3Å. DFT calculations carried out as part of the current paper provide a much better agreement through improved accuracy and thicker slab models.

UR - https://www.scopus.com/pages/publications/85013059572

U2 - 10.1103/PhysRevB.95.075416

DO - 10.1103/PhysRevB.95.075416

M3 - Article

AN - SCOPUS:85013059572

SN - 0163-1829

VL - 95

JO - Physical Review B: covering condensed matter and materials physics

JF - Physical Review B: covering condensed matter and materials physics

IS - 7

M1 - 075416

ER -

Geometric structure of anatase Ti O2(101)

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