Structural studies of a Li2O center dot 4B(2)O(3) melt by high-temperature Raman spectroscopy and density functional theory

doi:10.1039/c7ce01131h

CORC > 合肥物质科学研究院 > 中国科学院合肥物质科学研究院 > 中科院安徽光学精密机械研究所

	Structural studies of a Li2O center dot 4B(2)O(3) melt by high-temperature Raman spectroscopy and density functional theory
	Zheng, Guimei 1,2; Yao, Yanan 1,2; Zhang, Shujie 1,2; Wan, Songming 1; You, Jinglin 3
刊名	CRYSTENGCOMM
	2017-10-14
卷号	19 期号:38 页码:5721-5726
DOI	10.1039/c7ce01131h
文献子类	Article
英文摘要	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.
WOS关键词	BORATE GLASSES ; VIBRATIONAL-SPECTRA ; LIB3O5 ; CRYSTAL ; SYSTEM ; SCATTERING ; GROWTH ; LIQUID ; OXIDE
WOS研究方向	Chemistry ; Crystallography
语种	英语
WOS记录号	WOS:000412080000005
资助机构	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) ; 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) ; 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) ; 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) ; 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) ; 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) ; 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) ; 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)
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/33735]
专题	合肥物质科学研究院_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
推荐引用方式 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.