Molecular dynamics simulations were used to study the effect of the presence of the Stone-Thrower-Wales defect upon the stability of carbon nanorings. It was found that nanoring stability could be enhanced or worsened depending upon the defect position and configuration, as a result of coupling between the defect strain field and the nanoring bending strain field. The nanoring stability deteriorated if the defect compression (tension) strain superposed the nanoring bending compression (tension) strain, while the stability could be enhanced if the defect compression (tension) strain alleviated the nanoring bending tension (compression) strain. For certain defect positions and configurations, a zig-zag nanoring was able to rotate spontaneously along its own tubular axis, allowing the defect compression (tension) strain to reduce the nanoring bending tension (compression) strain, thus enhancing the stability. However, an armchair nanoring did not exhibit this rotation.

A Theoretical Analysis of the Effect of a Stone-Thrower-Wales Defect on the Stability of Carbon Nanotube-Based Nanorings. P.Liu, Y.W.Zhang: Carbon, 2010, 48[8], 2225-30