Structure of TiO2 (011) revealed by photoelectron diffraction

The combination of photoelectron diffraction, density functional theory, and multiple scattering calculations is used for a quantitative analysis of the widely debated structure of TiO2 (011). The modeling of the diffraction patterns for different surface reconstructions allows one to discriminate the key structural constraints required or, on the contrary, prohibited in the reconstruction of this termination. In particular, photodiffraction rules out previously proposed reconstructions while it evidences the key feature of the TiO2 (011) termination: an oxygen splitting induced by missing rows.