title: Raman Spectral and Density Functional Theory Analyses of the CsB3O5 Melt Structure.
abstract: Melt structures are essential to understand a variety of crystal growth phenomena of alkali-metal triborates, but have not been fully explored. In this work, Raman spectroscopy, coupled with the density functional theory (DFT) method, has been used to solve the CsB3O5 (CBO) melt structure. When the CBO crystal melts, the extra-ring B4-Ø bonds (the B-Ø bonds of BØ4 groups, Ø = bridging oxygen atom) that connect two B3O3Ø4 rings (the basic boron-oxygen unit in the CBO crystal structure) break. As a result, the three-dimensional boron-oxygen network collapses to unique polymer-like [B3O4Ø2]n chains. On the basis of the optimized [B3O4Ø2]n chain model, the CBO melt Raman spectrum was calculated by the DFT method for the first time and the calculated results confirm that the [B3O4Ø2]n chain is the primary species in the CBO melt. These results also demonstrate the capability of the combined Raman spectral and DFT method for analyzing borate melt structures.
authors.affiliation: Anhui Key Laboratory for Photonic Devices and Materials, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences , Hefei 230031, China.
authors.forename: Dexuan
authors.initials: D
authors.lastname: Feng
authors.affiliation: Anhui Key Laboratory for Photonic Devices and Materials, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences , Hefei 230031, China.
authors.forename: Bo
authors.initials: B
authors.lastname: Zhang
authors.affiliation: Anhui Key Laboratory for Photonic Devices and Materials, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences , Hefei 230031, China.|University of Science and Technology of China , Hefei 230026, China.
authors.forename: Guimei
authors.initials: G
authors.lastname: Zheng
authors.affiliation: Anhui Key Laboratory for Photonic Devices and Materials, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences , Hefei 230031, China.
authors.forename: Songming
authors.initials: S
authors.lastname: Wan
authors.affiliation: School of Material Science and Engineering, Shanghai University , Shanghai 200072, China.
authors.forename: Jinglin
authors.initials: J
authors.lastname: You