【摘要】 通过分子动力学模拟研究了扶手椅形和锯齿形含缺陷单壁碳纳米管(SWCNT)的轴向压缩特性,对单原子空位缺陷和stone-thrower-wales(STW)型缺陷对SWCNT轴压屈曲行为的不同影响进行了对比研究.研究结果表明:相比于含单原子空位缺陷的碳纳米管,尽管含STW缺陷的碳纳米管外型上更接近完善管,但是STW缺陷对SWCNT屈曲性能的影响与单原子空位缺陷所产生的影响极为接近.对由含缺陷SWCNT嵌套而成的双壁碳纳米管的轴压屈曲行为进行了分子动力学模拟,得出了很好的模拟结果.更多还原

【Abstract】 Defective armchair and zigzag single walled carbon nanotube(SWCNT) under axial compression were studied via molecular dynamics simulations.The special effect of stone-thrower-wales(STW) defects and single-vacancies on the axially compressed buckling of SWCNT was investigated.Comoared to the single atomic vacancy carbon nanotube,the influence of the STW defect on the buckling properties of SWCNT was found to be very similar to that produced by vacancy,though the tube with the STW defect appears more like a perfect tube than the one with the vacancy.Buckling of several double-walled carbon nanotubes composed of the corresponding defective SWCNT are simulated for verification.更多还原