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

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DOIResolve DOI: http://doi.org/10.1088/0953-8984/27/5/054001
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TypeArticle
Journal titleJournal of Physics Condensed Matter
ISSN0953-8984
Volume27
Issue5
Article number54001
SubjectActivation energy; Adsorption; Pyridine; Silicon; Adsorption energies; Functionals; Pyridine adsorption; Reaction pathways; Si(0 0 1); Density functional theory
AbstractDensity 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.
Publication date
PublisherIOP Publishing
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); Measurement Science and Standards
Peer reviewedYes
NPARC number21275641
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Record identifierdf566bda-6b7b-4ee4-8eb9-e5406d1483c8
Record created2015-07-14
Record modified2016-05-09
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