Te-Se-I玻璃及添加As和Ge元素的结构、性能与量子化学计算研究

STRUCTURES,PROPERTIES AND QUANTUM CHEMISTRY STUDIES OF TE-SE-I GLASS AND ADDINGAS AND GE ELEMENTS

  • 摘要: 用自洽场离散变分Xα(SCF-Xα-DV)量子化学计算方法研究了Te-Se-I玻璃及添加As和Ge元素的体系,讨论了结构、性能与化学键之间的关系。计算表明离子键和共价键强度的次序都是Ge-Se > As-Se > Te-Se,与相应的玻璃转变温度的实验结果一致。含有一配位碘原子的Te-I键比含有二配位碘原子的Te-I键强。As-As和As-I键比两类Te-I键都强。较强的As-As和As-I键取代较弱的Te-I键,是随着Te2Se7-xIAsx玻璃中砷元素的增加,结构和性能随之变化的主要原因。

     

    Abstract: Te-Se-I glass and adding As,Ge elements to it are studied with Self Consistent Field Diserete Variational Xα (SCF-DV Xα),one of the molecule orbital calculating methods in quantum chemistry.The chemical bonding is studied to discuss the relations between structures and properties with the variations of compositions of the glasses.The calculated results show that the strength of covalent and ionic bonds are both in the order of Ge-Se > As-Se > Te-Se, which is consistent with the experimental result of glass transition temperature(Tg) of the corresponding glasses.The Te-I bond in which I atom is one coordinate is stronger than that in which I atom is two-coordinate,As-I and As As bonds are both stronger than the two types of Te-I bonds.The weak Te-I bonds have been replaced by the stronger As-I and As-As bonds,which is just the reason why with the increace of As element,the structures and properties of Te2Se7-x-IAsx glasses can be changed.

     

/

返回文章
返回