Busayaporn, W, Torrelles, X, Wander, A, Tomic, S ORCID: https://orcid.org/0000-0003-3622-6960, Ernst, A, Montanari, B, Harrison, N. M, Bikondoa, O, Joumard, I, Zegenhagen, J, Cabailh, G, Thornton, G and Lindsay, R
2010,
'Geometric structure of TiO 2(110)(1×1): Confirming experimental conclusions'
, Physical Review B (PRB), 81 (15)
, p. 153404.
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Abstract
Low-energy electron-diffraction and surface x-ray diffraction data acquired from TiO2(110)(1×1) are reanalyzed to confirm the integrity of the previously reported optimized geometries. This work is performed in response to ab initio density-functional theory calculations that suggest that the atomic displacements determined from low-energy electron-diffraction measurements may be compromised by the limited number of optimized atom positions. Performing structural optimizations as a function of depth into the selvedge, this present study validates the previous experimental structure determinations.
Item Type: | Article |
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Themes: | Energy |
Schools: | Schools > School of Computing, Science and Engineering > Salford Innovation Research Centre |
Journal or Publication Title: | Physical Review B (PRB) |
Publisher: | American Physical Society |
Refereed: | Yes |
ISSN: | 1098-0121 |
Depositing User: | Prof Stanko Tomic |
Date Deposited: | 07 Nov 2011 12:11 |
Last Modified: | 16 Feb 2022 13:32 |
URI: | http://usir.salford.ac.uk/id/eprint/18885 |
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