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• W2080201606 abstract "Abstract The chemisorption of atomic and molecular nitrogen on the basal plane of graphite has been studied by both semiempirical and non-empirical Hartree—Fock methods employing finite cluster models. Geometric and energetic parameters obtained by semiempirical and non-empirical methods are generally in good agreement. Among the different chemisorption sites considered, nitrogen atoms are found to prefer a two-fold coordination site, and only in this case has any evidence been found for an exothermic process. No evidence of dissociative chemisorption has been found in the case of molecular nitrogen, whose preferred orientation changes from nearly vertical to nearly horizontal on approaching the surface. Molecular adsorption is strongly endothermic at the Hartree—Fock level, so that the only possible interaction occurs through dispersion forces, which are not taken into account in our computations, but can be well represented by model potentials." @default.
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• W2080201606 date "1986-09-01" @default.
• W2080201606 modified "2023-09-23" @default.
• W2080201606 title "A theoretical study of the nitrogen—graphite system" @default.
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• W2080201606 doi "https://doi.org/10.1016/0166-1280(86)87045-2" @default.
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