1,2-Dichlorobenzene Interacting with Carbon Nanotubes

The interaction of 1,2-dichlorobenzene (DCB) with carbon nanotubes is analyzed by experimental and theoretical methods. Using first-principles calculations we studied the structural and electronic behavior of DCB interacting with a semiconductor (8,0) single-wall carbon nanotube (SWNT). We have found that the DCB weakly interacts with a perfect SWNT surface, but this interaction is slightly stronger when the SWNT surface has structural vacancies. Resonant Raman experiments performed on DCB-adsorbed SWNTs confirm the weak DCB−SWNT interaction, as suggested by the ab initio simulations.