title: The electronic structure of oxygen atom vacancy and hydroxyl impurity defects on titanium dioxide (110) surface.
abstract: Introducing a charge into a solid such as a metal oxide through chemical, electrical, or optical means can dramatically change its chemical or physical properties. To minimize its free energy, a lattice will distort in a material specific way to accommodate (screen) the Coulomb and exchange interactions presented by the excess charge. The carrier-lattice correlation in response to these interactions defines the spatial extent of the perturbing charge and can impart extraordinary physical and chemical properties such as superconductivity and catalytic activity. Here we investigate by experiment and theory the atomically resolved distribution of the excess charge created by a single oxygen atom vacancy and a hydroxyl (OH) impurity defects on rutile TiO(2)(110) surface. Contrary to the conventional model where the charge remains localized at the defect, scanning tunneling microscopy and density functional theory show it to be delocalized over multiple surrounding titanium atoms. The characteristic charge distribution controls the chemical, photocatalytic, and electronic properties of TiO(2) surfaces.
authors.affiliation: RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.
authors.forename: Taketoshi
authors.initials: T
authors.lastname: Minato
authors.forename: Yasuyuki
authors.initials: Y
authors.lastname: Sainoo
authors.forename: Yousoo
authors.initials: Y
authors.lastname: Kim
authors.forename: Hiroyuki S
authors.initials: HS
authors.lastname: Kato
authors.forename: Ken-ichi
authors.initials: K
authors.lastname: Aika
authors.forename: Maki
authors.initials: M
authors.lastname: Kawai
authors.forename: Jin
authors.initials: J
authors.lastname: Zhao
authors.forename: Hrvoje
authors.initials: H
authors.lastname: Petek
authors.forename: Tian
authors.initials: T
authors.lastname: Huang
authors.forename: Wei
authors.initials: W
authors.lastname: He
authors.forename: Bing
authors.initials: B
authors.lastname: Wang
authors.forename: Zhuo
authors.initials: Z
authors.lastname: Wang
authors.forename: Yan
authors.initials: Y
authors.lastname: Zhao
authors.forename: Jinlong
authors.initials: J
authors.lastname: Yang
authors.forename: J G
authors.initials: JG
authors.lastname: Hou