Benzene and pyridine on silicon (001): a trial ground for long-range corrections in density functional theory

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  1. Available on April 21, 2018
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DOIResolve DOI: http://doi.org/10.1021/acs.jpcc.7b03618
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TypeArticle
Journal titleThe Journal of Physical Chemistry C
ISSN1932-7447
1932-7455
Volume121
Issue19
Pages1048410500
AbstractThe 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.
Publication date
PublisherAmerican Chemical Society
LanguageEnglish
AffiliationMeasurement Science and Standards; National Research Council Canada
Peer reviewedYes
NPARC number23002351
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Record identifier54875e06-3bdc-4c54-a1fb-9e6676f464a5
Record created2017-10-23
Record modified2017-10-23
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