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In order to understand the first stages of the nucleation of carbon nanotubesin catalytic processes, we present a tight-binding Monte Carlo study of thestability and cohesive mechanisms of different carbon structures deposited onnickel (100) surfaces. Depending on the geometry, we obtain contrasted results.On the one hand, the analysis of the local energy distributions of flat carbonsheets, demonstrate that dangling bonds remain unsaturated in spite of thepresence of the metallic catalyst. Their adhesion results from the energy gainof the surface Ni atoms located below the carbon nanostructure. On the otherhand, carbon caps are stabilized by the presence of carbon atoms occupying thehollow sites of the fcc nickel structure suggesting the saturation of thedangling bonds.

Interaction of carbon clusters with Ni(100) : Application to the nucleation of carbon nanotubes