Kröger, E. A., Sayago, D. I., Allegretti, F., Knight, M. J., Polcik, M., Unterberger, W., Lerotholi, T.J., Hogan, K.A., Lamont, C.L.A. and Woodruff, D.P. (2007) The structure of the V2O3(0001) surface: A scanned-energy mode photoelectron diffraction study. Surface Science, 601 (16). pp. 3350-3360. ISSN 00396028

Scanned-energy mode photoelectron diffraction (PhD), using the O 1s and V 2p photoemission signals, together with multiple-scattering simulations, have been used to investigate the structure of the V2O3(0 0 0 1) surface. The results support a strongly-relaxed half-metal termination of the bulk, similar to that found in earlier studies of Al2O3(0 0 0 1) and Cr2O3(0 0 0 1) surfaces based on low energy electron and surface X-ray diffraction methods. However, the PhD investigation fails to provide definitive evidence for the presence or absence of surface vanadyl (VO) species associated with atop O atoms on the surface layer of V atoms. Specifically, the best-fit structure does not include these vanadyl species, although an alternative model with similar relaxations but including vanadyl O atoms yields a reliability-factor within the variance of that of the best-fit structure.

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