The Effects of Encapsulated Fullerene on Dynamical Properties of a Peapod
The Effects of Encapsulated Fullerene on Dynamical Properties of a Peapod
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DOI：
10.1143/jpsj.74.626
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发表时间：
2005-02
影响因子：
1.7
通讯作者：
Yuuki Ono;K. Kusakabe;N. Suzuki
中科院分区：
文献类型：
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作者：
Yuuki Ono;K. Kusakabe;N. Suzuki
从理论上研究了富勒烯包封纳米管的力学性能。我们比较了两种豆荚模型，其中分子间力是通过从头计算或Lennard-Jones势来估计的。前者模型在各振型下均为加劲，后者则为软化。虽然刚度变化取决于模型，但我们能够提取每个特定模态的一般趋势。如果富勒烯和管相互吸引，则封装会使压缩模式和径向呼吸模式（RBM）趋于硬化，而弯曲模式和拉伸模式可能会被封装软化。
Mechanical properties of fullerene encapsulated nanotubes called peapods are theoretically investigated. We compared two models of the peapods in which inter-molecular forces are estimated by the ab initio calculation or by the Lennard-Jones potential. The former model concludes stiffening in every vibrational normal mode, but the latter shows softening. Although stiffness change depends on the model, we are able to extract general tendency of each specific mode. The encapsulation tends to stiffen the compressing modes and radial breathing mode (RBM), while the bending mode and the stretching mode may be softened by the encapsulation, if fullerenes and a tube attract with each other.