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The effects of encapsulating C-60 fullerenes on the bending flexibility of carbon nanotubes

机译：包封C-60富勒烯对碳纳米管弯曲挠性的影响

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摘要

We investigate the bending flexibility of carbon nanotubes (CNTs) with encapsulated C-60 fullerenes, using molecular dynamics (MD) simulations. Our simulations on the bending of the fully ((C-60)(12)@(10, 10)) and partially ((C-60)(10)@(10, 10)) filled peapods show an 18 and 6.3% increase of the flexural rigidity, and a 45 and 11% increase of the buckling strength, respectively, compared to the empty (10, 10) CNT. What is characteristically different for the peapod from the empty CNT is the presence of a transitional region in the loading process that proceeds to the onset of buckling. Within this transitional region, the interaction between the encapsulated fullerenes and the hosting CNT leads to an unusual configuration of the peapod, in which there are ripples along the inner arc of the bent peapod. The transition region in the partially filled peapod is short compared with the fully filled peapod. This is mainly caused by the axial motion of C60 fullerenes, especially after the appearance of the small ripple. The rippling configuration has been reported previously in the bending of multi-walled CNTs, where it emerges after the critical bending angle. However, in the present case, the peapod remains perfectly elastic in this transitional region until buckling takes place.
机译：我们使用分子动力学（MD）模拟研究了具有封装的C-60富勒烯的碳纳米管（CNT）的弯曲挠性。我们对完全（（C-60）（12）@（10，10））和部分（（C-60）（10）@（10，10））填充的豌豆的弯曲的模拟显示了18％和6.3％与空的（10、10）CNT相比，弯曲刚度增加了，弯曲强度分别增加了45％和11％。对于豌豆脚与空CNT的特征不同之处在于，在加载过程中存在过渡区域，该过渡区域会继续弯曲。在该过渡区域内，封装的富勒烯与主体CNT之间的相互作用导致了豌豆荚的不寻常构型，其中沿着弯曲豌豆荚的内弧存在波纹。与完全充满的豌豆足相比，部分充满的豌豆足过渡区域短。这主要是由C60富勒烯的轴向运动引起的，尤其是在出现小波纹之后。先前已经在多壁CNT的弯曲中报道了波纹结构，该结构在临界弯曲角之后出现。但是，在当前情况下，豌豆脚在该过渡区域中保持完全弹性，直到发生屈曲为止。

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