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    Reaction paths of phosphine dissociation on silicon (001)

    237939_237939.pdf (6.635Mb)
    Access Status
    Open access
    Authors
    Warschkow, O.
    Curson, N.
    Schofield, S.
    Marks, Nigel
    Wilson, H.
    Radny, M.
    Smith, P.
    Reusch, T.
    McKenzie, D.
    Simmons, M.
    Date
    2016
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Warschkow, O. and Curson, N. and Schofield, S. and Marks, N. and Wilson, H. and Radny, M. and Smith, P. et al. 2016. Reaction paths of phosphine dissociation on silicon (001). Journal of Chemical Physics. 144 (014705): pp. 1-18.
    Source Title
    Journal of Chemical Physics
    DOI
    10.1063/1.4939124
    ISSN
    0021-9606
    School
    Department of Physics and Astronomy
    URI
    http://hdl.handle.net/20.500.11937/17389
    Collection
    • Curtin Research Publications
    Abstract

    Using density functional theory and guided by extensive scanning tunneling microscopy (STM) image data, we formulate a detailed mechanism for the dissociation of phosphine (PH3) molecules on the Si(001) surface at room temperature. We distinguish between a main sequence of dissociation that involves PH2+H, PH+2H, and P+3H as observable intermediates, and a secondary sequence that gives rise to PH+H, P+2H, and isolated phosphorus adatoms. The latter sequence arises because PH2 fragments are surprisingly mobile on Si(001) and can diffuse away from the third hydrogen atom that makes up the PH3 stoichiometry. Our calculated activation energies describe the competition between diffusion and dissociation pathways and hence provide a comprehensive model for the numerous adsorbate species observed in STM experiments.

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