Investigation on molecular structure of molten Li2BeF4 (FLiBe) salt by infrared absorption spectra and density functional theory (DFT)
Investigation on molecular structure of molten Li2BeF4 (FLiBe) salt by infrared absorption spectra and density functional theory (DFT)
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利用红外吸收光谱和密度泛函理论 (DFT) 研究熔融 Li2BeF4 (FLiBe) 盐的分子结构
DOI：
10.1016/j.molliq.2017.07.051
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发表时间：
2017-09
影响因子：
6
通讯作者：
Hou Huiqi
中科院分区：
文献类型：
--
作者：
Liu Shuting;Su Tao;Cheng Jinhui;An Xuehui;Zhang Peng;Liu Hongtao;Yao Side;Xie Leidong;Hou Huiqi
采用红外吸收光谱结合密度泛函理论（DFT）研究了FLiBe（2LiF-BeF 2）的分子结构.设计并实现了一台原位红外吸收光谱仪，用于测量熔融铍锂盐的红外吸收光谱。在600 °C下获得了FLiBe熔盐的红外吸收光谱，并利用密度泛函理论（DFT）进行了光谱归属，结果表明FLiBe熔盐可以形成[BeF 4]2 −的氟代铍酸盐。FLiBe粉末在室温下获得的红外光谱进一步表明，[BeF 4]2 −形成并与两个Li+结合形成中性分子Li 2BeF 4。在优化几何结构的基础上，对吸收峰进行了归属，并提供了详细的振动信息。
FLiBe (2LiF-BeF2) molecular structure was investigated by infrared (IR) absorption spectroscopy combined with density functional theory (DFT) calculations. An instrument was designed and implemented to obtain the in situ IR absorption spectra of molten FLiBe salt. IR absorption spectrum of molten FLiBe salt was obtained at 600 °C and the spectra assignment were aided with the density functional theory (DFT) calculations, which indicated that liquid FLiBe salt can form fluoberyllate of [BeF4]2 −. The IR spectrum of FLiBe powder acquired at room temperature furthers to imply that [BeF4]2 −was formed and combined with two Li+to make neutral molecule of Li2BeF4. Based on the geometry optimization, absorption peaks were also assigned and detailed vibration information was supplied.
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DOI：
10.1063/1.2039085
发表时间：
2005-10
期刊：
The Journal of chemical physics
影响因子：
--
作者：
Shanshan Yu;A. Shayesteh;P. Bernath;J. Koput
通讯作者：
Shanshan Yu;A. Shayesteh;P. Bernath;J. Koput
影响因子：
4.4
作者：
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通讯作者：
W. Klemperer;Wilfred G. Norris;A. Büchler;A. Emslie
影响因子：
4.4
作者：
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通讯作者：
B. Sundheim;J. Greenberg
DOI：
10.1016/s0920-3796(01)00581-6
发表时间：
2001-11
期刊：
--
影响因子：
--
作者：
H. Nishimura;A. Suzuki;T. Terai;M. Yamawaki;S. Tanaka;A. Sagara;O. Motojima
通讯作者：
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影响因子：
7.4
作者：
J. P. Young;J. White
通讯作者：
J. P. Young;J. White