Structures of filled ice nanotubes inside carbon nanotubes
Structures of filled ice nanotubes inside carbon nanotubes
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DOI：
10.1080/08927020601059893
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发表时间：
2007-01
影响因子：
2.1
通讯作者：
D. Takaiwa;K. Koga;H. Tanaka
中科院分区：
文献类型：
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作者：
D. Takaiwa;K. Koga;H. Tanaka
我们报告有序结构的水在碳纳米管，是不同于以前发现的n-acrylice纳米管，可以被称为填充冰纳米管。在固定密度和固定温度的水的分子动力学（MD）模拟中观察到填充冰纳米管的自发形成。填充的冰纳米管的外层的特征在于一个卷起矢量（n，m），而内部的分子文件没有明确的有序结构。用这种符号表示，填充的冰纳米管是（6，0）、（7，0）、（8，0）和（8，1）类型，其中最后一种在其外层具有螺旋结构，而前三种的外层具有与n-冰纳米管相同的非手性结构。对它们的氢键网络和平均偶极矩进行了结构分析。
We report ordered structures of water in carbon nanotubes that are different from previously found n-gonal ice nanotubes and may be called filled ice nanotubes. Spontaneous formation of the filled ice nanotubes is observed in molecular dynamics (MD) simulations of water at fixed densities and a fixed temperature. Outer layers of filled ice nanotubes are characterized by a roll-up vector (n, m) while inner files of molecules do not have definite ordered structures. With this notation the filled ice nanotubes are of the (6, 0), (7, 0), (8, 0) and (8, 1) types, the last of which has a helical structure in its outer layer whereas the outer layers of the first three have the same achiral structures as the n-gonal ice nanotubes. Structure analysis is done for their hydrogen-bond networks and average dipole moments.