Molecular dynamics simulation of generation process of SWNTs

The formation mechanism of single-walled carbon nanotubes (SWNTs) was studied with the molecular dynamics simulation. Starting from randomly distributed carbon and Ni atoms, random cage structures of carbon atoms with a few Ni atoms were obtained after 6 ns simulation. In the next process the cell size was artificially shrunk for realization of proceeding collisions of precursor clusters within the computational time limit. A Ni atom on the random cage prohibited the complete closure and anneal of the cage structure. Collisions of such imperfect random-cage clusters lead to an elongated cage structure, which can be regarded as an imperfect SWNT. (C) 2002 Elsevier Science B.V. All rights reserved.