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., Lindsay, R.
Geometric structure of TiO2(110)(1x1): Confirming experimental conclusions
Physical Review B 81, (15),pp 153404/1-4 (2010)
Low-energy electron-diffraction and surface x-ray diffraction data acquired from TiO2(110)(1X1) 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.
TH-2010-05