摘要
First-principles simulation is 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 Young＇s modulus of nanotubes are quantitatively studied. It is found that each dangling-bond structure （per supercell） decreases Young＇s modulus of nanotube by 6.1% for symmetrical distribution cases. However the concentrative vacancy structure with saturated atoms has less influence on carbon nanotubes. It is suggested that the mechanical properties of carbon nanotubes depend strongly upon the structure and relative position of vacancies in a certain defect concentration.
First-principles simulation is 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 Young＇s modulus of nanotubes are quantitatively studied. It is found that each dangling-bond structure （per supercell） decreases Young＇s modulus of nanotube by 6.1% for symmetrical distribution cases. However the concentrative vacancy structure with saturated atoms has less influence on carbon nanotubes. It is suggested that the mechanical properties of carbon nanotubes depend strongly upon the structure and relative position of vacancies in a certain defect concentration.
基金
Supported by the National Natural Science Foundation of China under Grant No 90505007.
