Electronic structure of TiO2(110) surface as a function of surface ligand configuration
1998; Elsevier BV; Volume: 130-132; Linguagem: Inglês
10.1016/s0169-4332(98)00120-2
ISSN1873-5584
AutoresShigenobu Kimura, Masaru Tsukada,
Tópico(s)Semiconductor materials and devices
ResumoAbstract 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 the surface Ti atom which has less ligand dominates the tunnel current.
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