Self-healing in defective carbon nanotubes: a molecular dynamics study

The self-healing phenomenon of defective single-walled carbon nanotubes (SWCNTs) is observed at the atomic level from a molecular dynamics (MD) simulation test. The ideal network of carbon nanotubes is unable to avoid damage under destabilizing loads at high temperature, leading to unforeseen patterns in bond breakages and vacancy defects on the wall. We observe that (10, 10) and (17, 0) carbon nanotubes containing such vacancies are energetically unstable. In the situation of unloading or increasing temperature, the local structures around the vacancies reconstruct through dangling bond saturation, forming non-hexagonal rings, 5-7-7-5 defects or an ideal graphite network. We find that a defective carbon nanotube with large vacancies is remendable, and the Stone-Wales (SW) construction is energetically preferred in self-healing processes.