Initial stage of growth of single-walled carbon nanotubes: modeling and simulations

Because there are different pathways to grow carbon nanotubes (CNTs), a common mechanism for the synthesis of CNTs does not likely exist. However, after carbon atoms are liberated from carbon-containing precursors by catalysts or from pure carbon systems, a common feature, the nucleation of CNTs by electron mediation, does appear. We studied this feature using the initial stage of growth of single wall CNTs (SWCNTs) by transition metal nano-particle catalysts as the working example. To circumvent the bottleneck due to the size and simulation time, we used a model in which the metal droplet is represented by a jellium, and the effect of collisions between the carbon atoms and atoms of the catalyst is captured by charge transfers between the jellium and the carbon. The simulations were performed using a transferable semi-empirical Hamiltonian to model the interactions between carbon atoms in jellium. We annealed different initial configurations of carbon clusters in jellium as well as in a vacuum. We found that in jellium, elongated open tubular structures, precursors to the growth of SWCNTs, are formed. Our model was also shown to be capable of mimicking the continued growth when more atoms were placed near the open end of the tubular structure.