Orbital interaction of epoxidation on the same curvature bonds of single-walled carbon nanotubes

The epoxidation of different bonds with the same bond curvature in one nanotube including armchair, zigzag and chiral tubes was studied. The calculated results showed that for the adducts with opened C-O-C configuration, the magnitude of the binding energies was related with their corresponding bonding characteristics in HOMO, and the larger binding energies were attributed to stronger orbital interaction between one O atom and the nanotube; whereas for the adducts with 3MR structures, the binding energies were related with the changes of C-C bond length and independent of the frontier orbital interaction before and after epoxidation.