Geometric structure of TiO 2(110)(1×1): Confirming experimental conclusions
Busayaporn, W, Torrelles, X, Wander, A, Tomic, S, 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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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.
|Schools:||Schools > College of Science & Technology > School of Computing, Science and Engineering > Salford Innovation Research Centre (SIRC)|
|Journal or Publication Title:||Physical Review B (PRB)|
|Publisher:||American Physical Society|
|Depositing User:||Prof Stanko Tomic|
|Date Deposited:||07 Nov 2011 12:11|
|Last Modified:||29 Oct 2015 00:11|
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