Single-walled Carbon Nanotube Growth from Chiral Carbon Nanorings: Prediction of Chirality and Diameter Influence on Growth Rates

Catalyst-free, chirality-controlled growth of chiral and zigzag single-walled carbon nanotubes (SWCNTs) from organic precursors is demonstrated using quantum chemical simulations. Growth of (4,3), (6,5), (6,1), (10,1) and (8,0) SWCNTs was induced by ethynyl radical (C₂H) addition to organic precursors. These simulations show a strong dependence of the SWCNT growth rate on the chiral angle, θ. The SWCNT diameter however does not influence the SWCNT growth rate under these conditions. This agreement with a previously proposed screw-dislocation-like model of transition metal-catalyzed SWCNT growth rates [Ding, F.; Proc. Natl. Acad. Sci. 2009, 106, 2506] indicates that the SWCNT growth rate is an intrinsic property of the SWCNT edge itself. Conversely, we predict that the rate of SWCNT growth <i>via</i> Diels–Alder cycloaddition of C₂H₂ is strongly influenced by the diameter of the SWCNT. We therefore predict the existence of a maximum growth rate for an optimum diameter/chirality combination at a given C₂H/C₂H₂ ratio. We also find that the ability of a SWCNT to avoid defect formation during growth is an intrinsic quality of the SWCNT edge