Busayaporn, W., Torrelles, X., Wander, A., Tomic, S., Ernst, A., Montanari, B., Harrison, N. M., Bikondoa, Oier, Joumard, I., Zegenhagen, J., Cabailh, G., Thornton, G. and Lindsay, R. (2010) Geometric structure of TiO2(110)(1X1): confirming experimental conclusions. Physical Review B (Condensed Matter and Materials Physics), Vol.81 (No.15). Article: 153404 . doi: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.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Science > Physics
Journal or Publication Title:	Physical Review B (Condensed Matter and Materials Physics)
Publisher:	American Physical Society
ISSN:	1098-0121
Official Date:	15 April 2010
Dates:	Date Event 15 April 2010 Published
Volume:	Vol.81
Number:	No.15
Number of Pages:	4
Page Range:	Article: 153404
DOI:	10.1103/PhysRevB.81.153404
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Funder:	Engineering and Physical Sciences Research Council (EPSRC), MCINN (Spain), EU
Grant number:	CSD2007-00041, MAT2009-09308

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