First-principles calculations were made of Stone-Wales defects in armchair edge (5,5) carbon nanotubes by using density functional theory. Two different defects were studied: longitudinal and circumferential. The results showed that a longitudinal Stone-Wales defect was more stable than a circumferential Stone-Wales defect. Barrier energy as a parameter for controlling Stone-Wales defects in carbon nanotubes was studied, and the nudged elastic band method was used to find the minimum energy path and barrier energy for Stone-Wales defect transitions. The results showed that the barrier energy of circumferential Stone-Wales defects was lower than for the others. It was also found that, in the case of circumferential Stone-Wales defects, armchair edge (5,5) carbon nanotubes became semiconductors with a band gap of 0.0544eV.

Structural Shifting and Electronic Properties of Stone-Wales Defect in Armchair Edge (5,5) Carbon Nanotube. S.Jadi, A.Setiadi: Advanced Materials Research, 2013, 772, 380-5