Solvation of carbon nanotubes in a room-temperature ionic liquid.
Solvation of carbon nanotubes in a room-temperature ionic liquid.
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DOI：
10.1021/nn900195b
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发表时间：
2009-07
期刊：
影响因子：
17.1
通讯作者：
Youngseon Shim;H. J. Kim
中科院分区：
文献类型：
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作者：
Youngseon Shim;H. J. Kim
通过分子动力学（MD）计算机模拟研究了室温离子液体1-乙基-3-甲基咪唑四氟硼酸盐（EMI+BF4 -）中单壁和双壁扶手型碳纳米管的溶剂化。与纳米管直径无关，阳离子和阴离子在纳米管外呈现出模糊的圆柱形壳状分布。纳米管内部的离子分布随直径的变化而显著不同。例如，在（n,n）单壁纳米管中，EMI+和BF4 -离子分别在（8,8）和（10,10）上形成单壳之字形和手性分布，而（12,12）则形成第二种内部溶剂化结构。（15,15）纳米管的第一层内部溶剂化壳由沿纳米管轴线交替排列的阳离子层和阴离子层组成。在方位角上，这些阳离子和阴离子分别形成五边形结构，而（20,20）对应的离子则呈现无序的八边形结构。最小的那个……
Single- and double-walled carbon nanotubes in the armchair configuration solvated in the room-temperature ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate (EMI+BF4−) are studied via molecular dynamics (MD) computer simulations. Cations and anions show smeared-out, cylindrical shell-like distributions outside of the nanotubes irrespective of the nanotube diameter. The ion distributions inside the nanotubes vary markedly with their diameter. For example, in the case of (n,n) single-walled nanotubes, EMI+ and BF4− ions separately form single-shell zigzag and chiral distributions for (8,8) and (10,10), respectively, while (12,12) develops a second internal solvation structure. The first internal solvation shell of (15,15) nanotubes consists of alternating layers of cations and anions along the nanotube axis. In the azimuthal direction, these cations and anions, respectively, form a pentagonal structure, whereas the corresponding ions for (20,20) show disordered octagonal structures. The smallest nan...