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Structural studies of a Li2O center dot 4B(2)O(3) melt by high-temperature Raman spectroscopy and density functional theory
Zheng, Guimei1,2; Yao, Yanan1,2; Zhang, Shujie1,2; Wan, Songming1; You, Jinglin3
2017-10-14
发表期刊CRYSTENGCOMM
卷号19期号:38页码:5721-5726
摘要LiB3O5 crystals are often grown from the Li2O center dot 4B(2)O(3) high-temperature melt. Information about the melt structure is essential for interpreting the macro-properties of the melt and investigating the micro-process of LiB3O5 crystal growth, but it still remains unknown. In this work, a method combining Raman spectroscopy and density functional theory (DFT) was employed to determine the Li2O center dot 4B(2)O(3) melt structure. The results show that B(3)O(4)empty set(2) (empty set = bridging oxygen) and B(3)O(3)empty set(3) rings are the main species present in this melt. A small number of Bempty set(4) units and B=O double bonds were also found in the Li2O center dot 4B(2)O(3) melt. The BO4 units are formed via the connection of the non-bridging oxygen atoms in the B(3)O(4)empty set(2) rings to the boron atoms in the neighbouring B(3)O(3)empty set(3) rings; the B=O bonds are formed by the breakage of the B(3)O(3)empty set(3) rings. The structure has been used to interpret the high viscosity and the viscosity anomaly phenomenon of the Li2O center dot 4B(2)O(3) melt and to understand the micro-process of LiB3O5 crystal growth.
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
资助者National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246)
DOI10.1039/c7ce01131h
关键词[WOS]BORATE GLASSES ; VIBRATIONAL-SPECTRA ; LIB3O5 ; CRYSTAL ; SYSTEM ; SCATTERING ; GROWTH ; LIQUID ; OXIDE
收录类别SCI
语种英语
资助者National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246)
WOS研究方向Chemistry ; Crystallography
WOS类目Chemistry, Multidisciplinary ; Crystallography
WOS记录号WOS:000412080000005
引用统计
文献类型期刊论文
条目标识符http://ir.hfcas.ac.cn:8080/handle/334002/33735
专题中科院安徽光学精密机械研究所
作者单位1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Anhui Key Lab Photon Devices & Mat, Hefei 230031, Anhui, Peoples R China
2.Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China
3.Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China
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GB/T 7714
Zheng, Guimei,Yao, Yanan,Zhang, Shujie,et al. Structural studies of a Li2O center dot 4B(2)O(3) melt by high-temperature Raman spectroscopy and density functional theory[J]. CRYSTENGCOMM,2017,19(38):5721-5726.
APA Zheng, Guimei,Yao, Yanan,Zhang, Shujie,Wan, Songming,&You, Jinglin.(2017).Structural studies of a Li2O center dot 4B(2)O(3) melt by high-temperature Raman spectroscopy and density functional theory.CRYSTENGCOMM,19(38),5721-5726.
MLA Zheng, Guimei,et al."Structural studies of a Li2O center dot 4B(2)O(3) melt by high-temperature Raman spectroscopy and density functional theory".CRYSTENGCOMM 19.38(2017):5721-5726.
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