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Oxygen-vacancy sites on TiO2(100)1 x 3 using surface core-level-shift photoelectron diffraction.

Surface core-level-shift photoelectron diffraction has been used to determine the position of oxygen vacancies on rutile TiO 2 (100)1×3. Ti 3p photoelectrons associated with Ti atoms adjacent to oxygen vacancies were used as the diffraction source. The angle-scanning mode at fixed photon energy was employed to provide maximum surface sensitivity. By comparison with multiple-scattering calculations, the data indicate that vacancies are located in the topmost layer of a microfacet structure proposed on the basis of grazing-incidence x-ray diffraction data