| DOI | Resolve DOI: https://doi.org/10.1088/0953-8984/27/5/054001 |
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| Author | Search for: Bennett, J. M.; Search for: Marks, N. A.; Search for: Miwa, J. A.; Search for: Lopinski, G. P.1; Search for: Rosei, F.; Search for: McKenzie, D. R.; Search for: Warschkow, O. |
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| Affiliation | - National Research Council Canada. Measurement Science and Standards
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| Format | Text, Article |
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| Subject | Activation energy; Adsorption; Pyridine; Silicon; Adsorption energies; Functionals; Pyridine adsorption; Reaction pathways; Si(0 0 1); Density functional theory |
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| Abstract | 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. |
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| Publication date | 2015-02-11 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 21275641 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | df566bda-6b7b-4ee4-8eb9-e5406d1483c8 |
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| Record created | 2015-07-14 |
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| Record modified | 2020-04-22 |
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