二酸化チタンの酸素欠損の電子状態と余剰電子の空間分布

抄録

We have investigated the atomic-site resolved distribution of the excess electronic charge density created by the oxygen vacancies on the rutile TiO₂(110) surface. Contrary to the conventional model where the excess charge is localized at the defect, scanning tunneling microscopy and density functional theory show that the charge is delocalized over more than 10 proximate unit cells. According to the theory, the lattice distortion and accompanying rehybridization between the Ti 3d and O 2p orbitals displace the charge from the defect site.