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Geometric structure of TiO2(110)(1X1): confirming experimental conclusions
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Busayaporn, W., Torrelles, X., Wander, A., Tomic, S., Ernst, A., Montanari, B., Harrison, N. M., Bikondoa, Oier, Joumard, I., Zegenhagen, J., Cabailh, G., Thornton, G. and Lindsay, R. (2010) Geometric structure of TiO2(110)(1X1): confirming experimental conclusions. Physical Review B (Condensed Matter and Materials Physics), Vol.81 (No.15). Article: 153404 . doi:10.1103/PhysRevB.81.153404 ISSN 1098-0121.
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Official URL: http://dx.doi.org/10.1103/PhysRevB.81.153404
Abstract
Low-energy electron-diffraction and surface x-ray diffraction data acquired from TiO2(110)(1X1) are re-analyzed 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: | Journal Article | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics | ||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
| Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||
| Publisher: | American Physical Society | ||||
| ISSN: | 1098-0121 | ||||
| Official Date: | 15 April 2010 | ||||
| Dates: |
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| Volume: | Vol.81 | ||||
| Number: | No.15 | ||||
| Number of Pages: | 4 | ||||
| Page Range: | Article: 153404 | ||||
| DOI: | 10.1103/PhysRevB.81.153404 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC), MCINN (Spain), EU | ||||
| Grant number: | CSD2007-00041, MAT2009-09308 |
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