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

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。

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atom is two coordinate,As I and As As bonds are both stronger than the two types of Te I bonds.The weak Te I bonds have been replaced by the stronger As I and As As bonds,which is just the reason why with the increace of As element,the structures and properties of Te 2Se 7-x IAs x glasses can be changed.