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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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.

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