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The nucleation of carbon nanotubes on small nickel clusters is studied usinga tight binding model coupled to grand canonical Monte Carlo simulations. Thistechnique closely follows the conditions of the synthesis of carbon nanotubesby chemical vapor deposition. The possible formation of a carbon cap on thecatalyst particle is studied as a function of the carbon chemical potential,for particles of different size, either crystalline or disordered. We show thatthese parameters strongly influence the structure of the cap/particle interfacewhich in turn will have a strong effect on the control of the structure of thenanotube. In particular, we discuss the presence of carbon on surface or insubsurface layers.

A Tight-Binding Grand Canonical Monte Carlo Study of the Catalytic Growth of Carbon Nanotubes