Reoxidation of TiO2(110) via Ti interstitials and line defects

Phys. Rev. B 75, 245415 – Published 14 June 2007
K. T. Park, M. Pan, V. Meunier, and E. W. Plummer

Abstract

The interaction of oxygen with line defects of Ti interstitials on a TiO2(110) surface is investigated using scanning tunneling microscopy (STM) measurements and first-principles calculations. Ab initio molecular dynamics calculations show that an oxygen molecule dissociatively adsorbs on a row of Ti interstitials. Oxygen atoms subsequently surround a Ti interstitial to form the equatorial plane of a partially complete octahedron, a basic building block for single- and double-strand formation. Upon the exposure of single strands to oxygen at room temperature, bright spots preferentially agglomerate on and along strands. The STM images of the bright spots, interpreted with density functional theory, indicate that they are TiOx (x<2) aggregates and that strands may serve as nucleation sites for the surface growth.

DOI: http://dx.doi.org/10.1103/PhysRevB.75.245415

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  • Received 15 February 2007
  • Published 14 June 2007

© 2007 The American Physical Society

Authors & Affiliations

K. T. Park1, M. Pan2, V. Meunier2,3, and E. W. Plummer2,4

  • 1Department of Physics, Baylor University, Waco, Texas 76798, USA
  • 2Center of Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
  • 3Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
  • 4Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996, USA

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