Theoretical insights into chirality-controlled SWCNT growth from a cycloparaphenylene template.

@article{Li2012TheoreticalII,
  title={Theoretical insights into chirality-controlled SWCNT growth from a cycloparaphenylene template.},
  author={Hai-bei Li and Alister J. Page and Stephan Irle and Keiji Morokuma},
  journal={Chemphyschem : a European journal of chemical physics and physical chemistry},
  year={2012},
  volume={13 6},
  pages={1479-85}
}
A self-assembly mechanism for low-temperature SWCNT growth from a [6]cycloparaphenylene ([6]CPP) precursor via ethynyl (C(2)H) radical addition is presented, based on non-equilibrium quantum chemical molecular dynamics (QM/MD) simulations and density functional theory (DFT) calculations. This mechanism, which maintains the (6,6) armchair chirality of a SWCNT fragment throughout the growth process, is energetically more favorable than a previously proposed Diels-Alder-based growth mechanisms [E… CONTINUE READING