Revisiting the Surface Structure of TiO2(110): A Quantitative low-Energy Electron Diffraction Study

R. Lindsay, A. Wander, A. Ernst, B. Montanari, G. Thornton, and N. M. Harrison
Phys. Rev. Lett. 94, 246102 – Published 22 June 2005

Abstract

The relaxation of the prototypical metal oxide surface, rutile TiO2(110)1×1, has been elucidated using quantitative low-energy electron diffraction. Successful structure determination entailed the development of adjustable parameter free self-consistent phase shifts, which provide a more reliable description of the electron scattering than traditional approaches. The resulting optimized structure is remarkably consistent with that emerging from recent state of the art ab initio calculations. Additionally, the impact of soft surface vibrational modes on the structure determination has been investigated. It was found that the soft surface mode identified in this study has no significant bearing on the interpretation of the LEED-IV data, in contrast to suggestions in the literature.

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  • Received 16 November 2004

DOI:https://doi.org/10.1103/PhysRevLett.94.246102

©2005 American Physical Society

Authors & Affiliations

R. Lindsay1,*, A. Wander2, A. Ernst3, B. Montanari4, G. Thornton5, and N. M. Harrison2,4

  • 1Institut de Ciéncia de Materials de Barcelona (CSIC), Campus UAB, 08193 Bellaterra, Spain
  • 2Daresbury Laboratory, CCLRC, Daresbury, Warrington WA4 4AD, United Kingdom
  • 3Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120, Halle, Germany
  • 4Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom
  • 5London Centre for Nanotechnology and Chemistry Department, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom

  • *Corresponding author. Telephone number: +34 93 580 18 53 (Extn 232) Fax: +34 93 580 57 29 Electronic address: rlindsay@icmab.es

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Issue

Vol. 94, Iss. 24 — 24 June 2005

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