Molecular dynamics study of effects of Si-doping upon structure and mechanical properties of carbon nanotube

作者：Song HY^*; Sun HM; Zhang GX

来源：Communications in Theoretical Physics, 2006, 45(4): 741-744.

• molecular dynamics simulation
• carbon nanotubes
• Young'
• s modulus
• Si-doping

In this paper, a Si-doped single-walled carbon nanotube (SWCNT) (7,7) and several perfect armchair SWCNTs are investigated using the classical molecular dynamics simulations method. The inter-atomic short-range interaction is represented by empirical Tersoff bond order potential. The computational results show that the axial Young';s modulus of the perfect SWCNTs are in the range of 1.099 +/- 0.005 TPa, which is in good agreement with the existing experimental results. From our simulation, the Si-doping decreases the Young';s modulus of SWCNT, and with the increased strain levels, the effect of Si-doped layer in enhancing the local stress level increases. The Young';s modulus of armchair SWCNTs are weakly affected by tube radius.

• 出版日期2006-4-15
• 单位北京理工大学