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Issue 15, 2014
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Raman spectroscopy and density functional theory analyses of the melt structure in a Li2B4O7 crystal growth system

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Abstract

Melt structure, a fundamental and challenging subject for borate crystal growth, has not been solved for many years. In this paper, a new method has been employed to study the Li2B4O7 melt structure. High-temperature Raman spectroscopy has been used to investigate the structural evolvement from a Li2B4O7 crystal to a Li2B4O7 melt. Based on the investigation, a model was proposed to describe the Li2B4O7 melt. The melt is made up of polymer-like boron–oxygen chains; the minimal repeated unit is the B4O6Ø22− (Ø = bridging oxygen) group which is formed by a B3O4Ø2 six-membered ring and a BOØ2 triangle linked by a bridging oxygen atom. DFT calculations have verified the melt structure and provided accurate assignments for the vibrational bands present in the Li2B4O7 melt Raman spectrum.

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

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Publication details

The article was received on 13 Dec 2013, accepted on 03 Feb 2014 and first published on 07 Feb 2014


Article type: Paper
DOI: 10.1039/C3CE42544D
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Citation: CrystEngComm, 2014,16, 3086-3090

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

    S. Wan, X. Tang, Y. Sun, G. Zhang, J. You and P. Fu, CrystEngComm, 2014, 16, 3086
    DOI: 10.1039/C3CE42544D

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