Abstract
Nucleation process of single-walled carbon nanotubes (SWNTs) in the catalytic chemical vapor deposition method is studied using molecular dynamics simulations. A nanotube cap structure is generated when pieces of the hexagonal network structure extending from inside the cluster merged above the metal surface. Furthermore, interaction between catalytic metals and carbon atoms on formation process of SWNTs are studied using the home-made many-body potentials based on density functional theory calculations of small metal-carbon binary clusters. The Co cluster has a partially crystal structure where metal atoms are regularly allocated and embedded in the hexagonal carbon network. On the other hand, carbon atoms cover the entire surface of the Fe cluster. This implies stronger interaction between the graphitic lattice and Co atoms than Fe atoms. The difference of graphitization ability may reflect the ability as a catalyst on the formation process of an SWNT.
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