First principles study of 1,2-dichlorobenzene adsorption on metallic carbon nanotubes

A systematic study of the structural and electronic properties of a 1,2-dichlorobenzene (DCB) molecule interacting with metallic single-wall carbon nanotubes is reported. The calculations were performed through ab initio methods using the SIESTA code. The interaction between DCB and nanotube is observed to depend on the diameter and it is larger for metallic nanotubes when compared with semiconducting. The binding energies are small thus suggesting that the interaction is through a physisorption process. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006