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    Reaction pathways for pyridine adsorption on silicon (0 0 1)

    Access Status
    Fulltext not available
    Authors
    Bennett, J.
    Marks, Nigel
    Miwa, J.
    Lopinski, G.
    Rosei, F.
    McKenzie, D.
    Warschkow, O.
    Date
    2015
    Type
    Journal Article
    
    Metadata
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    Citation
    Bennett, J. and Marks, N. and Miwa, J. and Lopinski, G. and Rosei, F. and McKenzie, D. and Warschkow, O. 2015. Reaction pathways for pyridine adsorption on silicon (0 0 1). Journal of Physics Condensed Matter. 27 (5): Article ID 054001.
    Source Title
    Journal of Physics Condensed Matter
    DOI
    10.1088/0953-8984/27/5/054001
    ISSN
    0953-8984
    School
    Department of Physics and Astronomy
    URI
    http://hdl.handle.net/20.500.11937/15476
    Collection
    • Curtin Research Publications
    Abstract

    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 ωB97X-D functional with empirical dispersion provides the most consistent description of the experiment data.

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