Kröger, E. A., Sayago, D. I., Allegretti, F., Knight, M. J., Polcik, M., Unterberger, W., Lerotholi, T. J., Hogan, K. A., Lamont, C. L. A. and Woodruff, D. P.. (2007) Photoelectron diffraction investigation of the structure of the clean TiO2(110)(1×1) surface. Physical Review B (Condensed Matter and Materials Physics), Vol.75 (No.19). Article 5413. ISSN 1098-0121

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Abstract

The surface relaxations of the rutile TiO2(110)(1×1) clean surface have been determined by O 1 s and Ti 2p3∕2 scanned-energy mode photoelectron diffraction. The results are in excellent agreement with recent low-energy electron diffraction (LEED) and medium energy ion scattering (MEIS) results, but in conflict with the results of some earlier investigations including one by surface x-ray diffraction. In particular, the bridging O atoms at the surface are found to relax outward, rather than inward, relative to the underlying bulk. Combined with the recent LEED and MEIS results, a consistent picture of the structure of this surface is provided. While the results of the most recent theoretical total-energy calculations are qualitatively consistent with this experimental consensus, significant quantitative differences remain.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Surfaces (Physics) -- Research, Electrons -- Diffraction, Ions -- Scattering, X-rays -- Diffraction
Journal or Publication Title:	Physical Review B (Condensed Matter and Materials Physics)
Publisher:	American Physical Society
ISSN:	1098-0121
Date:	15 May 2007
Volume:	Vol.75
Number:	No.19
Page Range:	Article 5413
Identification Number:	10.1103/PhysRevB.75.195413
Status:	Peer Reviewed
Access rights to Published version:	Open Access
Funder:	Engineering and Physical Sciences Research Council (EPSRC), Deutsche Forschungsgemeinschaft (DFG)
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URI:	http://wrap.warwick.ac.uk/id/eprint/3205

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