First-principle investigation of the structure and vibrational spectra of the local structures in LiF-BeF2 Molten Salts
Dai, JX; Han, H; Li, QN; Huai, P; Huai, P (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
2016
发表期刊JOURNAL OF MOLECULAR LIQUIDS
ISSN0167-7322
卷号213期号:-页码:17—22
文章类型期刊文献
摘要In this article, the identified local structures are investigated using Density Functional theory to reveal the effects of the interaction on the geometry and vibrational dynamics of the ternary-system. Ab initio molecular dynamics simulation is used to simulate the identified clusters in gas phase and the salts in condensed phase. Vibrational spectra are computed either through normal mode analysis or Fourier transform of the autocorrelation function of the total dipole moment. We find that two of the most intense bands can be taken as the signature of formation of the local structures (BeF42-, Be2F7-3, and Be3F104-). The signature bands are found in the correspondent region in the spectra of the salts, indicating the existence of the local structures. Vibrational density of states spectra found that the feature frequency of Li atoms is as low as 400 cm(-1), suggesting it is not tightly bound to other species. Current study sheds some light into understanding of the interaction and dynamics of the molten salt. (C) 2015 Elsevier B.V. All rights reserved.
关键词Initio Molecular-dynamics Space Gaussian Pseudopotentials Infrared-spectrum Liquid Water Protonated Peptides Raman-spectra Spectroscopy Simulations Density Mixtures
DOI10.1016/j.molliq.2015.10.053
收录类别SCI
语种英语
WOS记录号WOS:000369462300004
引用统计
被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/25727
专题中科院上海应用物理研究所2011-2018年
通讯作者Li, QN; Huai, P (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
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GB/T 7714
Dai, JX,Han, H,Li, QN,et al. First-principle investigation of the structure and vibrational spectra of the local structures in LiF-BeF2 Molten Salts[J]. JOURNAL OF MOLECULAR LIQUIDS,2016,213(-):17—22.
APA Dai, JX,Han, H,Li, QN,Huai, P,&Huai, P .(2016).First-principle investigation of the structure and vibrational spectra of the local structures in LiF-BeF2 Molten Salts.JOURNAL OF MOLECULAR LIQUIDS,213(-),17—22.
MLA Dai, JX,et al."First-principle investigation of the structure and vibrational spectra of the local structures in LiF-BeF2 Molten Salts".JOURNAL OF MOLECULAR LIQUIDS 213.-(2016):17—22.
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