Molecular dynamics of single wall carbon nanotube growth on nickel surface

Growth mechanism of a single wall carbon nanotube on the surface of a nickel nanoparticle in the CVD method has been investigated by classical molecular dynamics method. Using first principles methods, we have first constructed a classical potential to describe the interaction between a carbon atom and the nickel surface. The important ingredient in this potential is its coordination number dependence, which also provides the key to the growth mechanism of the nanotube. From the simulations, it is proposed that the growth of an armchair nanotube takes place via attachment of dimers to its end which is in contact with the nickel surface. The effect of nickel nanoparticle’s radius on the attachment barrier is also discussed.