Using first-principle calculations, an investigation was made of the chemical functionalization of (8,0) zig-zag single wall carbon nanotubes by the amine group on Stone-Wales defects. The binding of NH2 with the defective (8,0) nanotube was explored and the preferential grafting sites were identified. On the other hand, the modifications induced by Stone-Wales defect and functional groups in the structural and electronic properties of (8,0) single-walled carbon nanotubes have also been investigated. The role of Stone-Wales defects in the chemical reactivity of carbon nanotubes was well identified.

Role of Stone-Wales Defects on the Functionalization of (8,0) Single Wall Carbon Nanotubes by the Amine Group: ab initio Study. B.Ben Doudou, J.Chen, A.Vivet, C.Poîlane, M.Ayachi: Physica E, 2011, 44[1], 120-3