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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
Source PublicationJOURNAL OF MOLECULAR LIQUIDS
ISSN0167-7322
Volume213Issue:-Pages:17—22
Subtype期刊文献
AbstractIn 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.
KeywordInitio Molecular-dynamics Space Gaussian Pseudopotentials Infrared-spectrum Liquid Water Protonated Peptides Raman-spectra Spectroscopy Simulations Density Mixtures
DOI10.1016/j.molliq.2015.10.053
Indexed BySCI
Language英语
WOS IDWOS:000369462300004
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/25727
Collection中科院上海应用物理研究所2011-2018年
Corresponding AuthorLi, QN; Huai, P (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
Recommended Citation
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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