Noncovalent functionalization of carbon nanotubes by aromatic organic molecules

@article{Zhao2003NoncovalentFO,
  title={Noncovalent functionalization of carbon nanotubes by aromatic organic molecules},
  author={Jijun Zhao and Jianping Lu and Jie Han and Chih-Kai Yang},
  journal={Applied Physics Letters},
  year={2003},
  volume={82},
  pages={3746-3748}
}
The interaction between carbon nanotubes and organic molecules including benzene (C6H6), cyclohexane (C6H12), and 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ: C8N2O2Cl2) have been studied using first principles calculations. The equilibrium tube-molecule distance, adsorption energy, and charge transfer are obtained. The hybridization between the DDQ molecular level and nanotube valence bands transforms the semiconducting tube into a metallic one. Coupling of π electrons between tubes and… Expand
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