A Theoretical Study on Interaction between Nitrobenzene and Carbon Nanotube (A DFT approach)

The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. Formation energies of compounds,charges, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular'orbital (LUMO) and the HOMO-LUMO band gap were calculated. The parallel direction is morestable than the perpendicular direction. The lower HOMO-LUMO gaps confirm this stability.