Structural characterization of tellurite glasses doped with transition metal oxides using Raman spectra and ab initio calculations.
Structural characterization of tellurite glasses doped with transition metal oxides using Raman spectra and ab initio calculations.
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DOI：
10.1016/j.saa.2005.07.004
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发表时间：
2006-05
期刊：
影响因子：
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通讯作者：
T. Mohamed;I. Shaltout;K. M. Al Yahyaei
中科院分区：
文献类型：
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作者：
T. Mohamed;I. Shaltout;K. M. Al Yahyaei
采用熔体淬火法制备了[85%TeO2+5%Fe2O3+10%TMO]的碲酸铁玻璃体系，其中过渡金属氧化物（TMO）为TiO2、V2O5、MnO、CoO、NiO和CuO。此外，这些样品的主要结构单元通过拉曼光谱（150-1200cm−1）进行了表征，并通过高斯98从头计算对TeO44 -三角形双金字塔（C2v）和Te2O76 -桥接四面体（c&c1）的位置对称性进行了波数预测。借助于法向坐标分析、计算振动频率、拉曼散射活度、内部坐标中的力常数和势能分布，提出了基本模态的修正振动赋值。其主要结构特征与三角双棱锥（tbp）或桥接四面体（TeO3+1通过TeOTe桥与TeO3结合；角共享）的主导单元有关。此外，所研究的碲化物的拉曼光谱反映了从tbp（配位数为4）到三角锥体（配位数为3）的结构变化。
Systems of iron tellurite glasses were prepared by melt quenching with compositions of [85%TeO2+5%Fe2O3+10%TMO], where transition metal oxides (TMO) are TiO2, V2O5, MnO, CoO, NiO and CuO. Furthermore, the main structural units of these samples have been characterized by means of Raman spectra (150–1200cm−1) as well as wavenumber predictions by means of Gaussian 98 ab initio calculations for the proposed site symmetries of TeO44−triagonal bipyramid (C2v) and Te2O76−bridged tetrahedra (Csand C1). Aided by normal coordinate analysis, calculated vibrational frequencies, Raman scattering activities, force constants in internal coordinates and potential energy distributions (PEDs), revised vibrational assignments for the fundamental modes have been proposed. The main structural features are correlated to the dominant units of triagonal bipyramid (tbp) or bridged tetrahedral (TeO3+1binds to TeO3through TeOTe bridge; corner sharing). Moreover, the Raman spectra of the investigated tellurites reflect a structural change from tbp (coordination number is four) to triagonal pyramidal (coordination number is three).