Structural studies of a Li2O·4B2O3 melt by high-temperature Raman spectroscopy and density functional theory

CrystEngComm ◽  
2017 ◽  
Vol 19 (38) ◽  
pp. 5721-5726 ◽  
Author(s):  
Guimei Zheng ◽  
Yanan Yao ◽  
Shujie Zhang ◽  
Songming Wan ◽  
Jinglin You
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
High Temperature ◽  
Density Functional ◽  
Structural Studies ◽  
Melt Structure ◽  
Functional Theory

High-temperature Raman spectroscopy and density functional theory have been employed to study the Li2O·4B2O3 melt structure; B3O4Ø2 and B3O3Ø3 six-membered rings were found to be the main anion groups present in the melt.

Raman spectroscopy and density functional theory analyses of the melt structure in a Li2B4O7 crystal growth system

CrystEngComm ◽  
2014 ◽  
Vol 16 (15) ◽  
pp. 3086-3090 ◽  
Author(s):  
Songming Wan ◽  
Xiaolu Tang ◽  
Yulong Sun ◽  
Guochun Zhang ◽  
Jinglin You ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Density Functional ◽  
Chain Structure ◽  
Melt Structure ◽  
Functional Theory ◽  
System P ◽  
Growth System ◽  
Oxygen Chain ◽  
First Time

Raman spectroscopy and density functional theory methods were applied to study the Li2B4O7 melt structure; a new boron–oxygen chain structure was found for the first time.

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