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离子液体(IL)与碳纳米管(CNT)形成的复合体系在许多重要领域有潜在的应用价值,然而人们对于其微观结构的理解尚不清晰,对IL与CNT相互作用机理的认识还存有争议.本文以(8,0)CNT与1-丁基-3-甲基咪唑六氟化磷IL为例研究了CNT与IL的相互作用,分别探讨了1-丁基-3-甲基咪唑阳离子([BMIM+])、六氟化磷阴离子([PF6-])及其离子对与(8,0)CNT的微观作用机制,给出了各种稳定复合物的几何与电子结构,计算了阴、阳离子及其离子对与CNT相互作用能,分析了相互作用的微观本质.结果表明IL与CNT之间存在较强的相互作用,这种相互作用足以克服CNT之间的范德华力,但不明显改变CNT的电子性质,从而使分散在IL中的CNT能够保持其固有的电子性能.所得结果对理解IL与CNT相互作用的微观本质有一定科学意义,对解释相关的实验现象有一定实际意义.
However, the understanding of its microstructure is not clear yet. The understanding of the interaction mechanism between IL and CNT still exists. In this paper, the interaction between CNT and IL was studied by using (8,0) CNTs and 1-butyl-3-methylimidazolium hexafluorophosphate IL. The effects of 1-butyl-3-methylimidazole The geometrical and electronic structures of the various stable complexes are given by the microscopic mechanism of cationic ([BMIM +]), phosphorus hexafluoride anion ([PF6-]) and their ion pairs and (8,0) CNTs. The results show that there is a strong interaction between IL and CNT, and this interaction is enough to overcome the van der Waals forces between CNTs, but not Significantly change the electronic properties of CNTs so that the CNTs dispersed in IL can maintain their inherent electronic properties.The results obtained have some scientific significance for understanding the microscopic nature of the interaction between IL and CNT and are of practical significance for explaining the related experimental phenomena .