Stone–Wales defects with two different orientations in (5, 5) single-walled carbon nanotubes: A theoretical study

The formation energy of single Stone–Wales (SW) defect with possible two different orientations in (5, 5) single-walled carbon nanotubes (SWNTs) has been investigated using Hartree–Fock and MP2 methods and B3LYP functional. The formation energies computed at the B3LYP/6-31G(d) level are in good agreement with those obtained at the MP2/6-31G(d) level. A 90° rotation of an axial C–C bond is slightly more preferred than the circumferential C–C bond in forming the Stone–Wales defect in (5, 5) SWNT. The reactivity of the C–C bond shared by two heptagons in the SW defect of SWNTs depends on the orientation of the SW defect.