Reaction pathways for pyridine adsorption on silicon (001)

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  • J. M. Bennett, Univ Sydney, University of Sydney, Sch Phys, Ctr Quantum Computat & Commun Technol
  • ,
  • N. A. Marks, Curtin Univ, Curtin University, Discipline Phys & Astron
  • ,
  • J. A. Miwa
  • G. P. Lopinski, Natl Res Council Canada, National Research Council Canada
  • ,
  • F. Rosei, Inst Natl Rech Scientif
  • ,
  • D. R. McKenzie, Univ Sydney, University of Sydney, Sch Phys, Ctr Quantum Computat & Commun Technol
  • ,
  • O. Warschkow, Univ Sydney, University of Sydney, Sch Phys, Ctr Quantum Computat & Commun Technol

Density functional theory is used to describe the reactions of chemisorption of pyridine on the silicon (0 0 1) surface. Adsorption energies of six relevant structures, and the activation energies between them are reported. We consider in detail the dative to tight-bridge transition for which conflicting results have been reported in the literature, and provide a description of the formation of inter-row chains observed in high-coverage experiments. We demonstrate that the choice of DFT functional has a considerable effect on the relative energetics and of the four DFT functionals considered, we find that the range-separated hybrid omega B97X-D functional with empirical dispersion provides the most consistent description of the experiment data.

Original languageEnglish
Article number054001
JournalJournal of Physics: Condensed Matter
Volume27
Issue5
Number of pages8
ISSN0953-8984
DOIs
Publication statusPublished - 11 Feb 2015

    Research areas

  • pyridine, Si(001), density functional theory, GENERALIZED GRADIENT APPROXIMATION, ELECTRONIC-STRUCTURE, SI(100), SURFACES, DENSITY, EXCHANGE, SI(001), CHEMISTRY, GE(100)

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