Structure of the rutile-TiO2(110)-(1×2) surface having been under debate ove 30 years finally settled by TRHEPD

The exact structure of the rutile-TiO₂(110)-(1×2) surface, which had been under debate over the past 30 years, was investigated using TRHEPD. The rocking-curves for the 00-spot were compared to the curves for various models calculated with a full-dynamical theory. It was found that the rocking-curves matched those for a surface consisting of a Ti₂O₃ configuration, originally suggested by Onishi and Iwasawa, but with a further modification of atomic positions close to the ones proposed by Wang et al.