| 非晶态半导体的缺陷态化学键的量子化学研究 |
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| 引用本文： | 彭周人,杜奇石,李丙瑞.非晶态半导体的缺陷态化学键的量子化学研究[J].物理学报,1985,34(4):542-546. |
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| 作者姓名： | 彭周人 杜奇石 李丙瑞 |
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| 作者单位： | 兰州大学化学系 |
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| 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。
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| 收稿时间： | 1984-03-16 |
QUANTUM CHEMISTRY STUDY ON BONDING OF DEFECT STATES IN AMORPHOUS CHALCOGENIDE |
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| PENG ZHOU-REN,DU QI-SHI and LI BING-RUI.QUANTUM CHEMISTRY STUDY ON BONDING OF DEFECT STATES IN AMORPHOUS CHALCOGENIDE[J].Acta Physica Sinica,1985,34(4):542-546. |
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| Authors: | PENG ZHOU-REN DU QI-SHI and LI BING-RUI |
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| 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. |
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