title: Reaction pathways for pyridine adsorption on silicon (0 0 1).
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.
authors.affiliation: Centre for Quantum Computation and Communication Technology, School of Physics, The University of Sydney, Sydney, NSW 2006, Australia.
authors.forename: J M
authors.initials: JM
authors.lastname: Bennett
authors.forename: N A
authors.initials: NA
authors.lastname: Marks
authors.forename: J A
authors.initials: JA
authors.lastname: Miwa
authors.forename: G P
authors.initials: GP
authors.lastname: Lopinski
authors.forename: F
authors.initials: F
authors.lastname: Rosei
authors.forename: D R
authors.initials: DR
authors.lastname: McKenzie
authors.forename: O
authors.initials: O
authors.lastname: Warschkow