Electronic structure of TiO 110/surface as a function of surface 2 ligand configuration

Electronic structure of TiO2 110. surface is studied by a first-principles molecular dynamics calculation with the Vanderbilt pseudopotential. Three types of the surface are concerned: stoichiometric surface, defect 1=1.surface, and Ti2O3 added row surface. STM simulation as well as electronic band structures are presented. The simulated STM images show that