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Publication Detail
Geometric structure of TiO2(110)(1X1): Confirming experimental conclusions
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Busayaporn W, Torrelles X, Wander A, Tomic S, Ernst A, Montanari B, Harrison NM, Bikondoa O, Joumard I, Zegenhagen J, Cabailh G, Thornton G, Lindsay R
  • Publisher:
    AMER PHYSICAL SOC
  • Publication date:
    15/04/2010
  • Journal:
    PHYS REV B
  • Volume:
    81
  • Issue:
    15
  • Print ISSN:
    1098-0121
  • Language:
    EN
  • Keywords:
    RUTILE, DIFFRACTION, LEED
  • Addresses:
    Lindsay, R
    Univ Manchester
    Sch Mat
    Ctr Corros & Protect
    Manchester
    M13 9PL
    Lancs
    England

    Univ Warwick
    Dept Phys
    Coventry
    CV4 7AL
    W Midlands
    England

    CNRS
    F-75015
    Paris
    France

    UCL
    Dept Chem
    London
    WC1H 0AJ
    England
Abstract
Low-energy electron-diffraction and surface x-ray diffraction data acquired from TiO2(110)(1X1) are re-analyzed to confirm the integrity of the previously reported optimized geometries. This work is performed in response to ab initio density-functional theory calculations that suggest that the atomic displacements determined from low-energy electron-diffraction measurements may be compromised by the limited number of optimized atom positions. Performing structural optimizations as a function of depth into the selvedge, this present study validates the previous experimental structure determinations.
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