Molecular dynamics simulation of formation process of single-walled carbon nanotubes by CCVD method

Formation process of single-walled carbon nanotubes by the catalytic chemical vapor deposition method is studied by molecular dynamics simulation. We start the calculation with randomly distributed carbon-source molecules and a nickel cluster to investigate the metal-catalyzed growth of a cap structure of a nanotube. When the catalytic cluster reaches saturation with carbon atoms, hexagonal networks are formed both inside and on the surface of the cluster, leading to their precipitation on the cluster's surface and edges. An appropriate nanotube cap structure is generated when pieces of the hexagonal network structure extending from inside the cluster merges above the metal surface. (C) 2003 Elsevier B.V. All rights reserved.