A Tight-Binding Grand Canonical Monte Carlo Study of the Catalytic Growth of Carbon Nanotubes Working paperReport as inadecuate




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* Corresponding author 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

Abstract : 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.

Keywords : Monte Carlo simulations carbon nanotubes growth tight-binding method





Author: Hakim Amara - Christophe Bichara - François Ducastelle -

Source: https://hal.archives-ouvertes.fr/



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