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Geometric structure of TiO2(110)(1X1): Confirming experimental conclusions

Busayaporn, W; Torrelles, X; Wander, A; Tomic, S; Ernst, A; Montanari, B; Harrison, NM; (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
URI: http://discovery.ucl.ac.uk/id/eprint/1299742
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