The formation of pentagon-heptagon pair defect by the reconstruction of vacancy defects in carbon nanotube

The reconstruction process of vacancy hole in carbon nanotube is investigated by tight-binding molecular dynamics simulations and by ab initio total energy calculations. In the molecular dynamics simulation, a vacancy hole is found to reconstruct into two separated pentagon-heptagon pair defects. As the result of reconstruction, the radius of the carbon nanotube is reduced and the chirality of the tube is partly changed. During the vacancy hole healing process, the formation of pentagonal and heptagonal rings is proceeded by the subsequent Stone-Wales [Chem. Phys. Lett. 128, 501 (1986)] transformation.