Structure determination of the two-domain ( 1x4) anatase TiO2(001) surface

The reconstructed anatase TiO2(001) surface has been investigated by low-energy electron diffraction (LEED), x-ray photoelectron spectroscopy (XPS), and angle-resolved mass spectroscopy of recoiled ions (AR-MSRI). Prior investigations have observed or considered only a (1x1) unreconstructed termination for this surface with no detailed structural analysis. Our LEED results indicate a previously unobserved two-domain (1x4) reconstruction after sputtering and annealing the (1x1) surface. The XPS data for this reconstruction indicate the presence of only Ti4+. Simulations of the AR-MSRI experimental data indicate a best fit for a microfaceted surface, revealing both (103) and (1;03) surface planes.