用紧束缚 (EHT)晶体轨道方法对层状金属配位聚合物 [{HgX2 (bipy) }n](X =Cl,Br ;bipy =4 ,4′ bipyridyl)进行了能带结构计算 ,并利用键向量方法对这一系列聚合物能带特征和成键性质进行了讨论。研究表明 ,Fermi能级附近的能带主要是金属汞原子和卤素原子及氮原子之间形成的d pσ 反键和d pσ成键作用 ,这两者作用的强弱对导电性起决定作用。本文还对系列聚合物 [{HgX2 (bipy) }n](M =Ni,Cu ,Hg ;X =Cl,Br;bipy =4 ,4′ bipyridyl)可能具有的导电机理和规律进行了探讨。 The band structure calculations of the layered metal coordination polymer [{HgX2 (bipy)} n] (X = Cl, Br; bipy = 4, 4 ’bipyridyl) The key vector approach to this series of polymer band characteristics and bonding properties are discussed. The results show that the energy band around the Fermi level is mainly the dpσ antibonding and d pσ bonding between the metal mercury atoms and the halogen atoms and nitrogen atoms. The strength of the two plays a decisive role on the conductivity. The conductive mechanism and regularity of the series of polymers [{HgX2 (bipy)} n] (M = Ni, Cu, Hg; X = Cl, Br; bipy = 4, 4 bipyridyl) are also discussed.