Mechanical Properties of Single-Walled (5,5) Carbon Nanotubes with Vacancy Defects
YUAN Shi-Jun1, KONG Yong2, LI Fa-Shen1
1Key Lab on Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000 2Max-Planck-Institut für Metallforschung, Heisenbergstrasse 3, 70569 Stuttgart, Germany
Mechanical Properties of Single-Walled (5,5) Carbon Nanotubes with Vacancy Defects
YUAN Shi-Jun1;KONG Yong2; LI Fa-Shen1
1Key Lab on Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000 2Max-Planck-Institut für Metallforschung, Heisenbergstrasse 3, 70569 Stuttgart, Germany
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.
Abstract：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.
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2007, Vol. 24 
