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    Aminoxyl Radicals on the Silicon (001) Surface

    Access Status
    Fulltext not available
    Authors
    Bennett, J.
    Warschkow, O.
    Marks, Nigel
    Date
    2009
    Type
    Journal Article
    
    Metadata
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    Citation
    Bennett, J. and Warschkow, O. and Marks, N. 2009. Aminoxyl Radicals on the Silicon (001) Surface. Journal of Physical Chemistry C. 113 (3): pp. 1020-1027.
    Source Title
    Journal of Physical Chemistry C
    DOI
    10.1021/jp8065772
    ISSN
    1932-7447
    URI
    http://hdl.handle.net/20.500.11937/43639
    Collection
    • Curtin Research Publications
    Abstract

    Aminoxyl radicals form a class of persistent radical species of which the TEMPO (2,2,6,6-tetramethyl-1-piperidinyloxy) molecule is perhaps the best known. They are known to be dangling bond scavengers and bind readily to the silicon (001) surface. However, the possibility of the aminoxyl group reacting dissociatively with the surface has been largely ignored. Density functional theory is used to investigate possible reaction pathways for the simplest aminoxyl radical, H2NO, on silicon. We consider same-site, same-dimer, and adjacent-dimer dissociation pathways and find that H2NO dissociates readily in the presence of neighboring free dimers or dangling bonds. Further calculations examine the applicability of these findings to the larger dimethyl aminoxyl and TEMPO molecules.

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