Ab initio study on the carbon nanotube with various degrees of functionalization

Abstract

We present our ab initio results on carbon nanotubes functionalized with dichlorocarbene (CCl 2). We find that the electronic properties of carbon nanotubes are significantly modified depending on the site of [2 + 1] cycloaddition. The random addition of dichlorocarbene is found to reduce the band gap of semiconducting nanotubes while those of metallic nanotubes are increased. This is related to the quasi-bound states within the energy gap originated from dichlorocarbene, which are revealed at the large supercell calculation.