Surface properties and electronic structure of low-index stoichiometric anatase TiO2 surfaces

Using the ultrasoft pseudopotential plane wave method, we present a systematic theoretical study of six low-index stoichiometric anatase TiO2 surfaces, including (101), (100), (001), (103)(f), (103)(s) and (110) surfaces. We paid particular attention to their surface properties and electronic structure, including the surface band structure, layer-resolved density of states, surface electron distribution and electrostatic potential. After surface relaxation, the electrons in the dangling bond of surface atoms redistributed inwards, and the surface states changed correspondingly. So the surface energy was reduced and then stabilized. Based on these calculated results, one can better understand the selective activities of different anatase TiO2 surfaces, and some relevant phenomena of TiO2 nanoparticles.