Adsorption properties of OCN radical on (6,0), (8,0), and (10,0) zigzag single-walled carbon nanotubes: a density functional study

The behavior of the OCN radical adsorbed on the external surface of H-capped (6,0), (8,0), and (10,0) zigzag single-walled carbon nanotubes was studied by using density functional calculations. Geometry optimizations were carried out at the B3LYP/6-31G* level of theory using the Gaussian 98 suite of programs. We present the nature of the OCN radical–surface interaction in selected sites of the nanotubes. Binding energies corresponding to adsorption of the OCN radical are calculated to be in the range 280–315 kJ mol−1. More efficient binding energies cannot be achieved by increasing the nanotube diameter. We also provide the effects of OCN radical adsorption on the electronic properties of the nanotubes.