Interaction of carbon clusters with Ni(100) : \\ Application to the nucleation of carbon nanotubes

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]

In order to understand the first stages of the nucleation of carbon nanotubes in catalytic processes, we present a tight-binding Monte Carlo study of the stability and cohesive mechanisms of different carbon structures deposited on nickel (100) surfaces. Depending on the geometry, we obtain contrasted results. On the one hand, the analysis of the local energy distributions of flat carbon sheets, demonstrate that dangling bonds remain unsaturated in spite of the presence of the metallic catalyst. Their adhesion results from the energy gain of the surface Ni atoms located below the carbon nanostructure. On the other hand, carbon caps are stabilized by the presence of carbon atoms occupying the hollow sites of the fcc nickel structure suggesting the saturation of the dangling bonds.

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

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

Hakim Amara, Christophe Bichara, François Ducastelle. Interaction of carbon clusters with Ni(100) : \\ Application to the nucleation of carbon nanotubes. 2007. ⟨hal-00162972⟩