On the Absence of Doubly Bonded Te═O Groups in TeO2 Glass.,The Journal of Physical Chemistry B

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On the Absence of Doubly Bonded Te═O Groups in TeO2 Glass.
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2020-06-15 , DOI: 10.1021/acs.jpcb.0c02499
Anastasios G Papadopoulos ₁ , Nagia S Tagiara _{1,

2} , Emmanuel D Simandiras ₁ , Efstratios I Kamitsos ₁

Affiliation

Tellurium oxide clusters (TeO₂)₆ were investigated through density functional theory to gain information on the structure of TeO₂ glass. Among a large number of stable conformers studied, a cyclic, nonsymmetric structure was optimized without terminal Te═O double bonds. The dimer of this structure, (TeO₂)₁₂, gives calculated Raman and infrared spectra in very good agreement with the experimental ones, with its total pair distribution function being also in agreement with results of neutron and high-energy X-ray diffraction studies. The (TeO₂)₁₂ cluster consists mainly of TeO₄ units connected by asymmetric and nearly symmetric Te–O–Te bridges as in γ-TeO₂ and involves also edge-sharing through double-oxygen Te–O₂–Te bridges as in the β-TeO₂ polymorph. The optimized cluster structure is slightly unstable compared to the calculated global minimum structure, suggesting a kinetically stable product similar to its corresponding experimental TeO₂ glass.

中文翻译：

关于TeO2玻璃中不存在双键的Te═O基团。

通过密度泛函理论研究了碲化碲簇（TeO ₂）₆，以获取有关TeO ₂玻璃结构的信息。在研究的大量稳定构象异构体中，没有末端Te═O双键的环状非对称结构得到了优化。这种结构的二聚体（TeO ₂）₁₂给出了与实验结果非常吻合的拉曼光谱和红外光谱，其总对分布函数也与中子和高能X射线衍射研究的结果一致。（TeO ₂）₁₂簇主要由TeO _4组成在γ-的TeO通过不对称和接近对称的TeO-TE桥连接为单位₂，也涉及了共享边缘的通过双氧的TeO ₂ -Te桥如β-的TeO ₂多晶型物。与计算的整体最小结构相比，优化的团簇结构稍微不稳定，这表明其动力学稳定的产物与其相应的实验TeO ₂玻璃相似。

更新日期：2020-07-09

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