STRUCTURE OF THE TIO2(100)1X3 SURFACE DETERMINED BY GLANCING ANGLE X-RAY-DIFFRACTION AND LOW-ENERGY ELECTRON-DIFFRACTION

Grazing incidence X-ray diffraction and LEED were used together to determine the locations of surface titanium and oxygen atoms of the near-stoichiometric rutile TiO2(100)1 x 3 reconstructed surface. This surface is found to contain (110) microfacets with significant displacements from the ideally terminated bulk atomic positions. The structural model presented is consistent with the stability of the (100)1 x 1 surface and explains naturally the higher order reconstructions observed for the (100) surface at elevated temperatures.