Glycine interaction with carbon nanotubes: an ab initio study.
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 both types of carbon nanotubes.
Mavrandonakis
Andreas
A
Department of Chemistry, University of Crete, P.O. Box 1470, Iraklion 714 09, Crete, Greece.
Farantos
Stavros C
SC
Froudakis
George E
GE
D005998:Glycine / Q000737:chemistry*; D037742:Nanotubes, Carbon / Q000737:chemistry*; D013816:Thermodynamics
D037742:Nanotubes, Carbon; D005998:Glycine