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引用本文格式: Zhang Xin,He Yu-Qin,Song Xiao-Ju,Li Yun-Zhi,Liu Guo-Kui,Xia Qi-Ying. Structure and properties of [C2MIM]+ in carbon nanotubes: a theoretical study [J]. J. At. Mol. Phys., 2022, 39: 042003 (in Chinese) [张鑫,何裕琴,宋小菊,李云志,刘国魁,夏其英. [C2MIM]+在碳纳米管中结构和性质的理论研究 [J]. 原子与分子物理学报, 2022, 39: 042003]
 
[C2MIM]+在碳纳米管中结构和性质的理论研究
Structure and properties of [C2MIM]+ in carbon nanotubes: a theoretical study
摘要点击 91  全文点击 17  投稿时间:2021-07-21  修订日期:2021-08-03
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DOI编号   
中文关键词   [C2MIM]+  碳纳米管  密度泛函理论  相互作用能
英文关键词   [C2MIM]+  Carbon nanotube  Density functional theory  Interaction energy
基金项目   国家自然科学基金
作者单位E-mail
张鑫 临沂大学 1910810704@qq.com 
何裕琴 临沂大学  
宋小菊 临沂大学  
李云志 临沂大学 liyunzhi@lyu.edu.cn 
刘国魁 临沂大学  
夏其英 临沂大学  
中文摘要
    采用密度泛函理论方法,系统研究了1-乙基-3-甲基咪唑离子 ( [C2MIM]+ ) 在三种不同管径的碳纳米管中的稳定结构、相互作用能和分子轨道性质. 研究表明,随着碳纳米管管径的增加,[C2MIM]+在碳纳米管内的稳定结构从居中的位置越发靠近碳纳米管的管壁,其与碳纳米管的结合能也从-45.52 kcal/mol降低到-39.45 kcal/mol. 通过分析[C2MIM]+在不同尺寸碳纳米管中的分子轨道排布,发现研究体系的HOMO轨道和LUMO轨道主要是局域在碳纳米管上,电子跃迁表现为π→π*,表明[C2MIM]+与碳纳米管之间为弱的范德华作用. 本研究为理解离子液体与碳纳米管之间的相互作用提供了重要的理论基础.
英文摘要
    In this work, stable structures, interaction energies and molecular orbital properties of 1-ethyl-3-methylimidazole ion (called [C2MIM]+ for short) in three different diameter carbon nanotubes (CNTs) were investigated by using the density functional theory (DFT) method. Through contrastive analysis, we found that with the increasing CNTs diameter, the [C2MIM]+ can get closer to the CNTs wall from the central position. At the same time, the binding energy between [C2MIM]+ and CNTs decreased from -45.52 kcal/mol to -39.45 kcal/mol. To study the interaction between [C2MIM]+ and CNTs, we further analyzed the orbital distribution of [C2MIM]+ in different diameters of CNTs. Our calculated results showed that even if the diameter of CNTs was changed, HOMO and LUMO orbitals of studied systems were mainly localized on CNTs with a clear π→π* transition, indicating that there is a weak van der Waals interaction between [C2MIM]+ and CNTs. This study provides an important theoretical insight for understanding the interaction between ionic liquids and CNTs.

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