| Abstract: | The epoxidation of different bonds with the same bond curvature in one nano- tube 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. |
