A Tight-Binding Grand Canonical Monte Carlo Study of the Catalytic Growth of Carbon Nanotubes [Working paper]

Hakim Amara (1, 2, 3) , Christophe Bichara (4) , François Ducastelle (5)

1 LPS - Laboratoire de physique du solide (Namur)
2 UCL PCPM - Unité de Physico-Chimie et de Physique des Matériaux
3 CERMIN - Research Center on Micro- and Nanoscopic Electronic Devices and Materials
4 CRMCN - Centre de recherche de la matière condensée et des nanosciences
5 LEM - ONERA - CNRS - Laboratoire d'étude des microstructures [Châtillon]

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.

Mots clés: carbon nanotubes; growth; Monte Carlo simulations; tight-binding method

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Hakim Amara, Christophe Bichara, François Ducastelle. A Tight-Binding Grand Canonical Monte Carlo Study of the Catalytic Growth of Carbon Nanotubes [Working paper]. 2007. ⟨hal-00141874⟩