Revisiting the Surface Structure of TiO{sub 2}(110): A Quantitative low-Energy Electron Diffraction Study
- Institut de Ciencia de Materials de Barcelona (CSIC), Campus UAB, 08193 Bellaterra (Spain)
- Daresbury Laboratory, CCLRC, Daresbury, Warrington WA4 4AD (United Kingdom)
- Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, D-06120, Halle (Germany)
- Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)
- London Centre for Nanotechnology and Chemistry Department, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom)
The relaxation of the prototypical metal oxide surface, rutile TiO{sub 2}(110)1x1, 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.
- OSTI ID:
- 20696406
- Journal Information:
- Physical Review Letters, Vol. 94, Issue 24; Other Information: DOI: 10.1103/PhysRevLett.94.246102; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 0031-9007
- Country of Publication:
- United States
- Language:
- English
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