The structure of the V 2O 3(0 0 0 1) surface: A scanned-energy mode photoelectron diffraction study

Abstract

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 V 2O 3(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 Al 2O 3(0 0 0 1) and Cr 2O 3(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 (V O) 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.