First-principles simulation was used to investigate the structural and mechanical properties of vacancy-defective single-walled (5,5) carbon nanotubes. The relations of the defect concentration, distribution and characteristic of defects to the Young’s modulus of nanotubes were studied quantitatively. It was found that each dangling-bond structure (per super-cell) decreased the Young’s modulus of the nanotube by 6.1% for symmetrical distribution cases. However a vacancy structure with saturated atoms had less influence upon carbon nanotubes. It was suggested that the mechanical properties of carbon nanotubes depended strongly upon the structure and relative position of vacancies in a given defect concentration.

Mechanical Properties of Single-Walled (5,5) Carbon Nanotubes with Vacancy Defects. S.J.Yuan, Y.Kong, F.S.Li: Chinese Physics Letters, 2007, 24[7], 2036-9