The adsorption of simple benzene derivatives composed of a benzene ring with $\mathrm{N}{\mathrm{O}}_2$, $\mathrm{C}{\mathrm{H}}_3$, or $\mathrm{N}{\mathrm{H}}_2$ functional groups on a semiconducting single-wall carbon nanotube is studied using the density-functional theory within the local-density approximation. The effects of molecular relaxation in the adsorption process are obtained, as well as the adsorption energies and equilibrium distances for several molecular locations and orientations on the surface. We find that all of these benzene derivatives are physisorbed mainly through the interaction of the $\pi$ orbitals of the benzene ring and those of the carbon nanotube. These aromatics do not change significantly the carbon nanotube’s electronic structure, and therefore only small changes in the nanotube’s properties are expected. This suggests that these benzene derivatives are suitable for noncovalent nanotube functionalization and molecule immobilization on nanotube surfaces.

• Received 1 June 2006

DOI:https://doi.org/10.1103/PhysRevB.75.155415