On instability of single-walled carbon nanotubes with a vacancy defect

This technical note is concerned with the buckling of single-walled carbon nanotubes with one atomic vacancy. An elastic beam theory is developed to predict the buckling strain of defective CNTs, and the strain prediction via the continuum mechanics model is verified from comparison studies by molecular dynamics simulations. The results demonstrate the effectiveness of the continuum mechanics theory for longer CNTs. In addition, a local kink is revealed in the morphology of the buckling of shorter defective CNTs via molecular dynamics.