Glycine interaction with carbon nanotubes: an ab initio study.

  title={Glycine interaction with carbon nanotubes: an ab initio study.},
  author={Andreas Mavrandonakis and Stavros C. Farantos and George E. Froudakis},
  journal={The journal of physical chemistry. B},
  volume={110 12},
The interaction of the glycine radical on the side walls of both armchair and zigzag single walled carbon nanotubes is investigated by density functional theory. It is found that the interaction potential of the N-centered glycine radical with the tubes has a minimum of 16.9 (armchair) and 20.2 (zigzag) kcal/mol with respect to the dissociation products. In contrast, the C-centered radical, which is 22.7 kcal/mol lower in energy than the N-centered radical, does not form stable complexes with… CONTINUE READING