Revisiting the surface structure of TiO2(110):: A quantitative low-energy electron diffraction study -: art. no. 246102

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 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.