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    Benzene and Pyridine on Silicon (001): A Trial Ground for Long-Range Corrections in Density Functional Theory

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    Authors
    Warschkow, O.
    Bennett, J.
    Miwa, J.
    Lopinski, G.
    Rosei, F.
    McKenzie, D.
    Marks, Nigel
    Date
    2017
    Type
    Journal Article
    
    Metadata
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    Citation
    Warschkow, O. and Bennett, J. and Miwa, J. and Lopinski, G. and Rosei, F. and McKenzie, D. and Marks, N. 2017. Benzene and Pyridine on Silicon (001): A Trial Ground for Long-Range Corrections in Density Functional Theory. Journal of Physical Chemistry C. 121 (19): pp. 10484-10500.
    Source Title
    Journal of Physical Chemistry C
    DOI
    10.1021/acs.jpcc.7b03618
    ISSN
    1932-7447
    School
    Department of Physics and Astronomy
    URI
    http://hdl.handle.net/20.500.11937/54932
    Collection
    • Curtin Research Publications
    Abstract

    The adsorption chemistry of benzene and pyridine on the silicon (001) surface is characterized by two prominent adsorbate configurations: a precursor structure bonded to a single Si–Si dimer and a “tight-bridge” configuration that connects two adjacent dimers. We examine here the performance of 20 density functionals in predicting the relative stability of these two configurations. Discrepancies between the predicted and experimentally observed preferred structures highlight the importance of long-range exact-exchange terms in these adsorbate systems. These terms, however, tend to be detrimental to the prediction of adsorption and activation energies. We discuss this conundrum in terms of systematic exchange-correlation errors that scale with the number of molecule–surface bonds.

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