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

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