| DOI | Trouver le DOI : https://doi.org/10.1088/0953-8984/27/5/054001 |
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| Auteur | Rechercher : Bennett, J. M.; Rechercher : Marks, N. A.; Rechercher : Miwa, J. A.; Rechercher : Lopinski, G. P.1; Rechercher : Rosei, F.; Rechercher : McKenzie, D. R.; Rechercher : Warschkow, O. |
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| Affiliation | - Conseil national de recherches Canada. Science des mesures et étalons
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| Format | Texte, Article |
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| Sujet | Activation energy; Adsorption; Pyridine; Silicon; Adsorption energies; Functionals; Pyridine adsorption; Reaction pathways; Si(0 0 1); Density functional theory |
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| Résumé | 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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| Date de publication | 2015-02-11 |
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| Dans | |
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| Langue | anglais |
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| Publications évaluées par des pairs | Oui |
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| Numéro NPARC | 21275641 |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | df566bda-6b7b-4ee4-8eb9-e5406d1483c8 |
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| Enregistrement créé | 2015-07-14 |
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| Enregistrement modifié | 2020-04-22 |
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