Busayaporn, W and Torrelles, X and Wander, A and Tomic, S and Ernst, A and Montanari, B and Harrison, NM and Bikondoa, O and Joumard, I and Zegenhagen, J and Cabailh, G and Thornton, G and Lindsay, R (2010) Geometric structure of TiO2(110)(1X1): Confirming experimental conclusions. PHYS REV B , 81 (15) , Article 153404. 10.1103/PhysRevB.81.153404.
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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.
| Type: | Article |
|---|---|
| Title: | Geometric structure of TiO2(110)(1X1): Confirming experimental conclusions |
| DOI: | 10.1103/PhysRevB.81.153404 |
| Keywords: | RUTILE, DIFFRACTION, LEED |
| UCL classification: | UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry |
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