Understanding catalysed growth of single-wall carbon nanotubes.

ABSTRACT

Classical molecular dynamics simulations using a reactive force field, which allows simulation of bond-breaking and bond-forming, are carried out to investigate the several stages of a catalysed synthesis process of single-wall carbon nanotubes. The simulations assume instantaneous catalysis of a precursor gas on the surface of metallic nanoclusters, illustrating how carbon atoms dissolve in the metal cluster and then precipitate on its surface, evolving into various carbon structures, finally forming a cap which eventually grows to a single-wall nanotube. The results are discussed in the context of experimental synthesis results.