银硒链状化合物的能带结构与化学键研究

Research on the Energy Band Structures and Chemical Bonds of One-dimensional Silver Polyselenides

用紧束缚ＥＨＴ晶体轨道方法对银硒链状化合物〔（Ｐｈ４Ｐ）Ａｇ（Ｓｅ４）〕ｎ及〔（Ｍｅ４Ｎ）Ａｇ（Ｓｅ５）〕ｎ进行了能带结构计算，结果表明在Ｆｅｒｍｉ能级附近的能带基本上均以环上Ｓｅ原子之间形成的ｐ－ｐπ反键为主要成分。利用键向量近似方法对两聚合物能带的走势以及主要成分进行讨论，从而验证了该方法的可靠性。

The energy band structures of one-dimensional silver polyselenides [(Ph_4P) Ag (Se_4 )]_n and [(Me_4N)Ag(Se_5)]_n have been calculated by the EHT crystal orbital method. It is shown that the components of bands which are close to the Fermi energy level are the p-pπ antibonds between the Se atoms on the ring. The trend and main component of energy bands have been discussed by the Bond Vector Method,the reliability of this method has been testified in this paper.