Theoretical study of the 13C NMR spectroscopy of single-walled carbon nanotubes.
The 13C NMR spectroscopy of armchair and zigzag single-walled carbon nanotubes has been investigated theoretically. Spectra for (4,4), (5,5), (6,6), (6,0), (9,0), and (10,0) nanotubes have been simulated based on ab initio calculations of model systems. The calculations predict a dominant band arising from the carbon atoms in the "tube" with smaller peaks at higher chemical shifts arising from the carbon atoms of the caps. The dominant band lies in the range of 128 and 138 ppm. Its position depends weakly on the length, width, and chirality of the tubes. The calculations demonstrate how structural information may be gleaned from relatively low-resolution nanotube 13C NMR spectra.
Besley
Nicholas A
NA
School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK. nick.besley@nottingham.ac.uk
Titman
Jeremy J
JJ
Wright
Matthew D
MD