Reaction pathways for pyridine adsorption on silicon (0 0 1)
MetadataShow full item record
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.
Showing items related by title, author, creator and subject.
Alchin, Mark David (2011)Australia’s rangelands encompass approximately 80% of the continent and generate significant wealth through a range of industries. The rangelands comprise four major ecosystem types, these are: grasslands, shrublands, ...
Chai, Qinqin (2013)In this thesis, we develop new computational methods for three classes of dynamic optimization problems: (i) A parameter identification problem for a general nonlinear time-delay system; (ii) an optimal control problem ...
Brandl, S.; Emslie, M.; Ceccarelli, D.; Richards, Zoe (2016)As anthropogenic and natural disturbances intensify, there is mounting concern about the loss of functionally important or unique species. Functional redundancy, or the presence of several different species occupying ...