Optimal configurations of multiwalled carbon nanotubes
Optimal configurations of multiwalled carbon nanotubes
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DOI：
10.1103/physrevb.65.235411
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发表时间：
2002-05
影响因子：
3.7
通讯作者：
Shengli Zhang;Shengli Zhang
中科院分区：
文献类型：
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作者：
Shengli Zhang;Shengli Zhang
本文研究了多壁碳纳米管（MWNT）构型的连续体模型。提出了 MWNT 的构象能，并推导了 MWNT 的形状方程。从形状方程中，分别给出了直形碳纳米管和卷曲碳纳米管对应的解。环形MWNT和平面曲线MWNT的构型也从理论上确定。结果表明，在环MWNT截面参数固定的情况下，其环半径的有效值非常少。层间晶格之间的失配效应丰富了不同尺寸环状MWNT的变化。研究发现，对于相同的管截面，环的单位弧长构象能是直形MWNT的两倍。从形状方程获得的平面曲线 MWNT 的典型构型与纳米管的 TEM 图像非常吻合。对于足够长的弧长，平面曲线 MWNT 的总构象能与环 MWNT 的总构象能处于同一数量级。
A continuum model of the configurations of multiwalled carbon nanotubes (MWNT's) is studied in this paper. The conformation energy of the MWNT is proposed, and the shape equations for a MWNT are derived. From the shape equations, the solutions corresponding to the straight carbon nanotube and coiled carbon nanotube are given respectively. The configurations of the ring MWNT and the plane curve MWNT are also determined theoretically. It is revealed that there are only a very few valid values of the ring radius of the ring MWNT in the case of the fixed parameters of its cross section. The mismatched effect between the interlayer lattices enriches the variation of ring MWNT's with different size. It is found that the conformation energy per unit arc length of the ring is double of that of straight MWNT for same tube cross section. Typical configurations of the plane curve MWNT obtained from the shape equations agree well with the TEM images of the nanotubes. The total conformation energy of the plane curve MWNT is in the same order of the ring MWNT one for enough long arc length.