Understanding the nucleation mechanisms of Carbon Nanotubes in catalytic Chemical Vapor Deposition.

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

1 LPS - Laboratoire de physique du solide (Namur)
2 UCL PCPM - Unité de Physico-Chimie et de Physique des Matériaux
3 CRMCN - Centre de recherche de la matière condensée et des nanosciences
4 LEM - ONERA - CNRS - Laboratoire d'étude des microstructures [Châtillon]

The nucleation of carbon caps on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. It takes place in a well defined carbon chemical potential range, when a critical concentration of surface carbon atoms is reached. The solubility of carbon in the outermost Ni layers, that depends on the initial, crystalline or disordered, state of the catalyst and on the thermodynamic conditions, is therefore a key quantity to control the nucleation.

Mots clés: Carbon nanotubes; Nucleation; Tight-Binding; Monte Carlo

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

Hakim Amara, Christophe Bichara, François Ducastelle. Understanding the nucleation mechanisms of Carbon Nanotubes in catalytic Chemical Vapor Deposition.. 2007. ⟨hal-00194064⟩