Quantum-chemical modeling of (8,0) carbon nanotube structure within the framework of INDO parametrization (as used for other condensed carbon phases) revealed specific features of the formation of a Stone-Wales defect representing 5-7-7-5 topochemical rotation of one bond in the graphene lattice. The rolling-up of a planar carbon lattice of graphene into a nanotube led to an approximately 0.6eV decrease in the energy of defect formation. The Stone-Wales defect introduces resonant, rather than discrete, energy levels into the electron spectrum of the carbon nanotube. In the case of a fractured carbon nanotube, the Stone-Wales defect formation energy was smaller in the region of compression. At a fracture angle above the critical value (1.7°), the appearance of a defect decreased the carbon nanotube energy. The fracturing strain led to the mechanical plastic generation of Stone-Wales defects.

Fracture-Induced Stone-Wales Defect Generation in Carbon Nanotube. S.S.Moliver, R.R.Zimagullov, A.L.Semenov: Technical Physics Letters, 2011, 37[7], 678-81