The chemisorption of C on the basal plane of graphite was studied by the MNDO method using finite clusters of different magnitude. The process appears to be endothermic thus involving a potential energy barrier. The most stable adduct is obtained upon interaction over the middle of a C-C bond of the substrate. The chemisorption directly over 1 atom of the substrate leads to an energy min., whereas the potential energy curve obtained for the approach toward the curve of a hexagon is completely repulsive.

Interaction of carbon atoms with the basal plane of graphite. A theoretical study of the chemisorption on model finite cluster compounds.

MINICHINO, Camilla
1987-01-01

Abstract

The chemisorption of C on the basal plane of graphite was studied by the MNDO method using finite clusters of different magnitude. The process appears to be endothermic thus involving a potential energy barrier. The most stable adduct is obtained upon interaction over the middle of a C-C bond of the substrate. The chemisorption directly over 1 atom of the substrate leads to an energy min., whereas the potential energy curve obtained for the approach toward the curve of a hexagon is completely repulsive.
1987
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11563/2586
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