Photoelectron diffraction investigation of the structure of the clean TiO_{2}(110)(1×1) surface

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

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.

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