【摘要】 用量子化学的半经验自洽场分子轨道方法CNDO/2研究硫属玻璃中的各种缺陷态,包括带正电荷、负电荷和中性的三配位硫原子簇的化学键。从原子簇能量、原子净电荷、键级函数(双原子能量)等方面作了比较,取得了与Kastner相一致的结果,验证了K-A-F的换价对(VAP)理论。探讨了孤对电子对于缺陷态化学键的影响,证实了孤对电子在硫属玻璃中的重要作用。更多还原

【Abstract】 The defect states in chalcogenide glasses, including positively charged, negatively charged and neutral three-fold coordinated sulphur clusters, were studied by SCF MO CNDO/2 method. By comparing energies of the clusters, net charges of atoms, bond order functions and other parameters, conclusion has been drawn which is in good agreement with that of Kastners, and thus supports his valence-alternation pairs theory. The effect of lone-pair electrons on bonding in defect states is also discussed and it is shown that they play a significant role in chalcogenide glasses.更多还原