Adsorption and diffusion of a molybdenum atom on the Ti O2 (110) surface: A first-principles study

Abu Asaduzzaman, Peter Krüger

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A study on the structure and energetics of a single molybdenum atom adsorbed on the Ti O2 (110) surface is reported. All possible adsorption sites have been determined. Moreover, it is found that incorporation of the Mo atom into the first surface layer leads to considerably more stable structures than on any adsorption site. Different channels for migration of the molybdenum atom have been identified. The diffusion barriers of these channels have been determined. The results on structure and energetics are discussed by analyzing the electronic properties of the Mo Ti O2 (110) systems.

Original languageEnglish (US)
Article number115412
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number11
Publication statusPublished - Sep 12 2007


All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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