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; Lindsay, R

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.

Citation

Busayaporn, W., Torrelles, X., Wander, A., Tomic, S., Ernst, A., Montanari, B., …Lindsay, R. (2010). Geometric structure of TiO 2(110)(1×1): Confirming experimental conclusions. Physical review B: Condensed matter and materials physics, 81(15), 153404. https://doi.org/10.1103/PhysRevB.81.153404

• Journal Article Type: Article
• Publication Date: Jan 1, 2010
• Deposit Date: Nov 7, 2011
• Journal: Physical Review B (PRB)
• Print ISSN: 1098-0121
• Publisher: American Physical Society
• Peer Reviewed: Peer Reviewed
• Volume: 81
• Issue: 15
• Pages: 153404
• DOI: https://doi.org/10.1103/PhysRevB.81.153404
• Publisher URL: http://dx.doi.org/10.1103/PhysRevB.81.153404