全反射高速陽電子回折（TRHEPD）法によるルチル型TiO₂(110)(1×2)表面の構造決定

抄録

The detailed structure of the rutile-TiO₂(110)(1×2) surface, which had been under debate for the past 30 years, was investigated using the newly developed technique of total-reflection high-energy positron diffraction (TRHEPD), which is a positron counterpart of reflection high-energy electron diffraction (RHEED). The rocking curves for the 00 spot extracted from the experimental diffraction patterns were compared with the curves for various models calculated using a full-dynamical diffraction theory. The rocking curves matched those for a surface consisting of a Ti₂O₃ composition, originally suggested by Onishi and Iwasawa [H. Onishi and Y. Iwasawa. Surf. Sci. 313, L783 (1994)], but with a further modification of atomic positions close to the ones proposed by Wang et al. [Q. Wang, A. R. Oganov, Q. Zhu and X. F. Zhou, Phys. Rev. Lett. 113, 266101 (2014)].