Kroeger, E. A., Sayago, D. I., Allegretti, F., Knight, M. J., Polcik, M., Unterberger, W. (Werner), 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)(1x1) surface. Physical Review, B: Condensed Matter and Materials Physics, 75 (19). doi:10.1103/PhysRevB.75.195413

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Abstract

The surface relaxations of the rutile TiO2 (110) (1x1) clean surface have been determined by O 1 s and Ti 2p(3/2) 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
Journal or Publication Title:	Physical Review, B: Condensed Matter and Materials Physics
Publisher:	American Physical Society
ISSN:	1098-0121
Official Date:	May 2007
Dates:	Date Event May 2007 Published
Volume:	75
Number:	19
Number of Pages:	10
DOI:	10.1103/PhysRevB.75.195413
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access

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