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

计算物理 ›› 1997, Vol. 14 ›› Issue (1): 111-114.

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

闵新民, 邓志平, 李嘉宇, 赵修建

武汉工业大学新材料研究所, 武汉 430070

收稿日期:1995-03-28 出版日期:1997-01-25 发布日期:1997-01-25

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

Min Xinmin, Deng Zhiping, Li Jiayu, Zhao Xiujian

Research Institute for Advanced Materials, Wuhan University of Technology, Wuhan 430070

Received:1995-03-28 Online:1997-01-25 Published:1997-01-25

摘要/Abstract

摘要： 用自洽场离散变分X_α(SCF-X_α-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Te₂Se_7-xIAs_x玻璃中砷元素的增加,结构和性能随之变化的主要原因。

关键词: 硫卤玻璃, 结构与性能量, 子化学计算

Abstract: Te-Se-I glass and adding As,Ge elements to it are studied with Self Consistent Field Diserete Variational X_α (SCF-DV X_α),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atom is two-coordinate,As-I and As As bonds are both stronger than the two types of Te-I bonds.The weak Te-I bonds have been replaced by the stronger As-I and As-As bonds,which is just the reason why with the increace of As element,the structures and properties of Te₂Se_7-x-IAs_x glasses can be changed.

Key words: Chalcohalide glass, structure and property, quantun chemistry calculating

中图分类号:

O641

闵新民, 邓志平, 李嘉宇, 赵修建. 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[J]. 计算物理, 1997, 14(1): 111-114.

Min Xinmin, Deng Zhiping, Li Jiayu, Zhao Xiujian. STRUCTURES,PROPERTIES AND QUANTUM CHEMISTRY STUDIES OF TE-SE-I GLASS AND ADDINGAS AND GE ELEMENTS[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 1997, 14(1): 111-114.

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