一维〔M（tmp）〕_2ReO_4（M＝Ni、Cu、Pd）聚合物的能带结构

Energy Band Structures on the One-dimensional Polymers[M(tmp)]_2ReO_4(M=Ni、Pd、Cu)

用紧束缚ＥＨＴ晶体轨道方法对一维〔Ｍ（ｔｍｐ）〕_２ＲｅＯ_４（Ｍ＝Ｎｉ、Ｃｕ、Ｐｄ）聚合物进行了能带计算，利用键向量近似方法对能带的结构及组成进行了讨论。结果表明，该类型聚合物具有不同的导电机理，并进一步研究了环平面间的成键性质及转角改变对聚合物导电性能的影响。

The energy band structures of one-dimensional polymers [M (tmp)]_2ReO_4(M=Ni,Pd,Cu) have been calculated by EHT crystal orbital method. The structures and components of bonds have been discussed by the bond vector method.It is shown that the conductivity mechanisms of this series are different. In this paper we study the change of conductivity when the angle of tmp ring is rotated.