Kröger, E. A., Savago, 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 TiO_{2}(110)(1×1) surface. Physical Review B, 75 (19). p. 195413. ISSN 10980121

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.

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