The electronic structure of oxygen atom vacancy and hydroxyl impurity defects on titanium dioxide (110) surface

Taketoshi Minato, Yasuyuki Sainoo, Yousoo Kim, Hiroyuki S. Kato, Ken Ichi Aika, Maki Kawai, Jin Zhao, Hrvoje Petek, Tian Huang, Wei He, Bing Wang, Zhuo Wang, Yan Zhao, Jinlong Yang, J. G. Hou

Research output: Contribution to journalArticlepeer-review

188 Citations (Scopus)


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 TiO2 (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 TiO2 surfaces.

Original languageEnglish
Article number124502
JournalJournal of Chemical Physics
Issue number12
Publication statusPublished - 2009

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


Dive into the research topics of 'The electronic structure of oxygen atom vacancy and hydroxyl impurity defects on titanium dioxide (110) surface'. Together they form a unique fingerprint.

Cite this