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