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dc.contributor.authorBennett, J.
dc.contributor.authorMarks, Nigel
dc.contributor.authorMiwa, J.
dc.contributor.authorLopinski, G.
dc.contributor.authorRosei, F.
dc.contributor.authorMcKenzie, D.
dc.contributor.authorWarschkow, O.
dc.identifier.citationBennett, J. and Marks, N. and Miwa, J. and Lopinski, G. and Rosei, F. and McKenzie, D. and Warschkow, O. 2015. Reaction pathways for pyridine adsorption on silicon (0 0 1). Journal of Physics Condensed Matter. 27 (5): Article ID 054001.

Density 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.

dc.publisherInstitute of Physics Publishing
dc.titleReaction pathways for pyridine adsorption on silicon (0 0 1)
dc.typeJournal Article
dcterms.source.titleJournal of Physics Condensed Matter
curtin.departmentDepartment of Physics and Astronomy
curtin.accessStatusFulltext not available

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