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Through a careful modeling of interactions, collisions, and the catalyticbehavior, one can obtain important information about the initial stage ofgrowth of single-wall carbon nanotubes (SWCNTs), where a state-of-the-artsemi-empirical Hamiltonian [Phys. Rev. B, 74, 155408 (2006)] is used to modelthe interaction between carbon atoms. The metal catalyst forming asupersaturated metal-alloy droplet is represented by a jellium, and the effectof collisions between the carbon atoms and the catalyst is captured by chargetransfers between the jellium and the carbon. Starting from carbon clusters indifferent initial configurations (e.g., random structures, cage structures,bulk-cut spherical clusters, etc.), we anneal them to different temperatures.These simulations are performed with clusters placed in the jellium as well asin vacuum. We find that, in the presence of jellium, and for an optimal chargetransfer of ~ 0.1 e-0.2 e, open cage structures (and some elongated cagestructures) are formed, which may be viewed as precursors to the growth ofSWCNTs. We will also discuss the implications of a spherical boundary on thenucleation of a SWCNT.

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