2007/04/16 by Hakim Amara, Christophe Bichara, Amara, Hakim +4
Chemical Engineering · Chemistry · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Catalysis and Oxidation Reactions #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Zeolite Catalysis and Synthesis #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.0704.2024
arxiv created 2007/04/16 · openalex publication_date 2007/04/16 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.