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Persistent URL http://purl.org/net/epubs/work/38777
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Record Id 38777
Title Revisiting the surface structure of TiO2(110) : A quantitative low-energy electron diffraction study
Abstract The relaxation of the prototypical metal oxide surface, rutile TiO2(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 optimised 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.
Organisation CCLRC , CSE , CSE-CMSG
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Language English (EN)
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Journal Article Phys Rev Lett 94, no. 24 (2005): 246102. doi:10.1103/PhysRevLett.94.246102 2005