The formation energy of a single Stone-Wales defect, with two different possible orientations in (5,5) single-walled carbon nanotubes, was investigated using Hartree-Fock and MP2 methods and a B3LYP functional. The formation energies computed at the B3LYP/6-31G(d) level were in good agreement with those obtained at the MP2/6-31G(d) level. A 90° rotation of an axial C-C bond was slightly more preferred to the circumferential C-C bond in forming the Stone-Wales defect in (5,5) single-walled carbon nanotubes. The reactivity of the C-C bond shared by two heptagons in the Stone-Wales defect of single-walled carbon nanotubes depended upon the orientation of the Stone-Wales defect.

Stone-Wales Defects with Two Different Orientations in (5, 5) Single-Walled Carbon Nanotubes: a Theoretical Study. T.C.Dinadayalane, J.Leszczynski: Chemical Physics Letters, 2007, 434[1-3], 86-91