Sidewall oxidation and complexation of carbon nanotubes by base-catalyzed cycloaddition of transition metal oxide: A theoretical prediction

By means of a two-layered ONIOM (B3LYP/LANL2DZ:UFF) approach, we predicted the viable oxidation of the sidewalls of single-wall carbon nanotubes by transition metal oxide (OsO4), which gives rise to osmate ester adducts on the nanotube sidewall. We believe that the as-formed osmate ester adducts can be a good starting point for further functionalization, hence, introducing high flexibility to carbon nanotubes for further manipulations for various potential applications.