In-depth investigation on THz spectrum of 1-butyl-3-methylimidazolium dicyanamide spreading on graphene surface by computational calculation

doi:10.1016/j.molliq.2020.113353

	In-depth investigation on THz spectrum of 1-butyl-3-methylimidazolium dicyanamide spreading on graphene surface by computational calculation
	Guan, Yongji 2; Zhang, Jiao 2; Wang, Jinyuan 1; Yang, Fulong 4; Jing, Huanwang 1; Zhang, Xiaoping 2; Deng, Youquan 3
刊名	Journal of Molecular Liquids
	2020-08-01
卷号	311
关键词	Blue shift Hydrogen bonds Ionic liquids Negative ions Positive ions Adsorbed layers Cation-anions Computational calculations Dicyanamide Dynamic changes Out-of plane THz spectrum Vibrational bands
ISSN号	01677322
DOI	10.1016/j.molliq.2020.113353
英文摘要	Understanding dynamic change of ionic liquid (IL) THz spectrum under certain conditions is a real challenge. Herein, through spreading 1-butyl-3-methylimidazolium dicyanamide ([Bmim][DCA]) nanodroplet on graphene surface, dynamic change of [Bmim][DCA] THz spectrum in the range from 30 to 300 cm−1 is probed by computational calculation at 300 K. Analyzing the calculated THz spectra it can be found that vibrational bands at 49.95 (cation-anion bend), 216.45 cm−1 (rocking of CH3 in alkyl chain) show a 16.65 cm−1 blue shift as spreading time increases from 0 to 5 ns and further blue-shift 16.65 cm−1 as spreading time increases from 10 to 20 ns, while vibrational band at 266.40 cm−1 (bend of CH3 in methyl) only blue-shifts 16.65 cm−1 as spreading time increases from 0 to 20 ns. The underlying mechanism is revealed to be the stronger adsorbed layer forming on graphene-IL interface which enhances the hydrogen bonds between cations and anions, and constrains the torsion and out-of-plane bend of CH3 group in alkyl chain and methyl respectively. The findings described here represent an important step in developing a comprehensive understanding of dynamic manipulation IL THz spectrum by spreading IL nanodroplet on graphene surface. © 2020 Elsevier B.V.
语种	英语
出版者	Elsevier B.V., Netherlands
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/115537]
专题	电气工程与信息工程学院
作者单位	1.State Key Laboratory of Applied Organic Chemistry, College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou; 730000, China; 2.Institute of Optoelectronics and Electromagnetic Information, School of Information Science and Engineering, Lanzhou University, Lanzhou; 730000, China; 3.Centre for Green Chemistry and Catalysis, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou; 730000, China; 4.College of Electrical and Information Engineering, Lanzhou University of Technology, Lanzhou; 730050, China
推荐引用方式 GB/T 7714	Guan, Yongji,Zhang, Jiao,Wang, Jinyuan,et al. In-depth investigation on THz spectrum of 1-butyl-3-methylimidazolium dicyanamide spreading on graphene surface by computational calculation[J]. Journal of Molecular Liquids,2020,311.
APA	Guan, Yongji.,Zhang, Jiao.,Wang, Jinyuan.,Yang, Fulong.,Jing, Huanwang.,...&Deng, Youquan.(2020).In-depth investigation on THz spectrum of 1-butyl-3-methylimidazolium dicyanamide spreading on graphene surface by computational calculation.Journal of Molecular Liquids,311.
MLA	Guan, Yongji,et al."In-depth investigation on THz spectrum of 1-butyl-3-methylimidazolium dicyanamide spreading on graphene surface by computational calculation".Journal of Molecular Liquids 311(2020).