Abstract
A nucleation process of a single-walled carbon nanotube (SWNT) is studied using classical molecular dynamics (MD) simulations by considering the dissociation of once-deposited carbon atoms from catalytic metal cluster. In the alcohol catalytic CVD (ACCVD) technique, the dissociation of carbon atoms with dangling bonds through the reaction with oxygen atoms may play a key role. Following an interpretation of the experimental results, the dissociation process is modeled by removing one carbon atom with dangling bonds for every three additional carbon atoms attached to the catalytic metal cluster. The difference between the simulations with and without the dissociation process may be the reason why SWNTs with high purity can be obtained in the ACCVD technique.
