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

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

2007-04-16

arxiv.org/abs/0704.2024v1

Physics

Condensed Matter

Materials Science

Scientific paper

The nucleation of carbon nanotubes on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. This technique closely follows the conditions of the synthesis of carbon nanotubes by chemical vapor deposition. The possible formation of a carbon cap on the catalyst particle is studied as a function of the carbon chemical potential, for particles of different size, either crystalline or disordered. We show that these parameters strongly influence the structure of the cap/particle interface which in turn will have a strong effect on the control of the structure of the nanotube. In particular, we discuss the presence of carbon on surface or in subsurface layers.

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