The 2 × 1 reconstruction of the rutile TiO2(0 1 1) surface: A combined density functional theory, X-ray diffraction, and scanning tunneling microscopy study

Xue Qing Gong, Navid Khorshidi, Andreas Stierle, Vedran Vonk, Claus Ellinger, Helmut Dosch, Hongzhi Cheng, Annabella Selloni, Yunbin He, Olga Dulub, Ulrike Diebold

Research output: Contribution to journalArticle

85 Scopus citations

Abstract

An extensive search for possible structural models of the (2 × 1)-reconstructed rutile TiO2(0 1 1) surface was carried out by means of density functional theory (DFT) calculations. A number of models were identified that have much lower surface energies than the previously-proposed 'titanyl' and 'microfaceting' models. These new structures were tested with surface X-ray diffraction (SXRD) and voltage-dependent STM measurements. The model that is (by far) energetically most stable shows also the best agreement with SXRD data. Calculated STM images agree with the experimental ones for appropriate tunneling conditions. In contrast to previously-proposed models, this structure is not of missing-row type; because of its similarity to the fully optimized brookite TiO2(0 0 1) surface, we call it the 'brookite (0 0 1)-like' model. The new surface structure exhibits two different types of undercoordinated oxygen and titanium atoms, and is, in its stoichiometric form, predicted to be rather inert towards the adsorption of probe molecules.

Original languageEnglish (US)
Pages (from-to)138-144
Number of pages7
JournalSurface Science
Volume603
Issue number1
DOIs
StatePublished - Jan 1 2009

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

Keywords

  • Density functional theory
  • Scanning tunneling microscopy
  • Surface X-ray diffraction
  • Surface reconstruction
  • Titanium dioxide

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