Quantum chemistry study of chemical functionalization reactions of fullerenes and carbon nanotubes

摘要

Cycloaddition reactions of fullerenes and single wall carbon nanotubes have been studied by ab initio quantum chemistry calculations using non-local hybrid density functional theory. Known reactions of C_(60) with benzyne, dichlorocarbene (CCl_2) and azomethine ylide are used to validate the computational model. For C_(60), the adduct binding energies are all large. However, results for nanotube sidewalls and endcaps show the adducts to be considerably less stable. While benzyne cycloaddition reaction with nanotubes is feasible, the CCl_2 reaction is not likely to occur. The adduct binding energies exhibit no correlation with substrate disortion energies, indicating that strain energy is not an important factor for the determination of reactivity.