The reconstruction process of a vacancy hole in a carbon nanotube was investigated using tight-binding molecular dynamics simulations and ab initio total energy calculations. In the molecular dynamics simulations, a vacancy hole was found to reconstruct into two separated pentagon-heptagon pair defects. As a result of reconstruction, the radius of the carbon nanotube was reduced and the chirality of the tube was partly changed. During vacancy hole healing, the formation of pentagonal and heptagonal rings was preceded by a Stone-Wales transformation.

The Formation of Pentagon-Heptagon Pair Defect by the Reconstruction of Vacancy Defects in Carbon Nanotube. G.D.Lee, C.Z.Wang, E.Yoon, N.M.Hwang, K.M.Ho: Applied Physics Letters, 2008, 92[4], 043104