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

Abstract

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