| 碳纳米管与咪唑类离子液体相互作用机制的理论研究 |
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| 引用本文： | 潘文筱,张冬菊,孙慧,刘成卜. 碳纳米管与咪唑类离子液体相互作用机制的理论研究[J]. 中国科学:化学, 2011, 41(1): 51-56 |
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| 作者姓名： | 潘文筱 张冬菊 孙慧 刘成卜 |
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| 作者单位： | 山东大学理论与计算化学研究所, 济南 250100 |
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| 基金项目： | 本工作得到国家自然科学基金(20773078)和山东省自然科学基金 (Z2008B02)资助 |
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| 摘 要： | 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...
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| 关 键 词： | 碳纳米管 离子液体 密度泛函理论 |
| 收稿时间： | 2010-01-12 |
| 修稿时间： | 2010-03-16 |
Theoretical study of the interaction mechanism between single-walled carbon nanotubes and imidazolium-based ionic liquids |
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| PAN WenXiao,ZHANG DongJu,SUN Hui , LIU ChengBu Institute of Theoretical Chemistry,Sh,ong University,Jinan ,China. Theoretical study of the interaction mechanism between single-walled carbon nanotubes and imidazolium-based ionic liquids[J]. Scientia Sinica Chimica, 2011, 41(1): 51-56 |
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| Authors: | PAN WenXiao ZHANG DongJu SUN Hui & LIU ChengBu Institute of Theoretical Chemistry Sh ong University Jinan China |
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| Affiliation: | PAN WenXiao,ZHANG DongJu,SUN Hui & LIU ChengBu Institute of Theoretical Chemistry,Shandong University,Jinan 250100,China |
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| Abstract: | While great efforts have been devoted to develop the application of carbon nanotube-ionic liquid (CNT-IL) complex systems in many scientific and technical areas, not much is known about the detailed interaction mechanism between IL and CNT. By performing density functional theory (DFT) calculations, the present work studies the binary system composed of a (8,0) single-walled CNT and 1-butyl-3-methylimidazolium hexafluorophosphate IL. Based on calculated geometrical and electronic structures of the tube with the cation, anion, and cation-anion pair of the IL, we have analyzed the interaction mechanism between the CNT and IL. It is indicated that the interaction between the CNT and IL is in a very suitable degree, which is stronger than the van der Waals forces between CNTs but is not so strong that the electronic property of the CNT is remarkably changed. The present results provide aid to some extent for understanding experimental findings that the IL can effectively disperse CNTs and protect the unique electronic property of CNTs. |
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| Keywords: | carbon nanotubezz ionic liquidzz density functional theoryzz |
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