title: A tight-binding grand canonical Monte Carlo study of the catalytic growth of carbon nanotubes.
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 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.
authors.affiliation: Laboratoire de Physique du Solide, Facultés Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, 5000 Namur Belgique.
authors.forename: H
authors.initials: H
authors.lastname: Amara
authors.forename: C
authors.initials: C
authors.lastname: Bichara
authors.forename: F
authors.initials: F
authors.lastname: Ducastelle
mesh_terms: D001665:Binding Sites; D002384:Catalysis; D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D046911:Macromolecular Substances / Q000737:chemistry; D008422:Materials Testing; D008956:Models, Chemical; D015233:Models, Statistical; D008968:Molecular Conformation; D009010:Monte Carlo Method; D036103:Nanotechnology / Q000379:methods*; D037742:Nanotubes, Carbon / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size; D013499:Surface Properties
chemical_list: D046911:Macromolecular Substances; D037742:Nanotubes, Carbon