层状金属配位聚合物[{MX_2(bipy)}n](M=Ni,Cu,Hg;X=F,Cl,Br,I;)bipy=4,4′bipyridyl)的电子结构和导电机理研究

RESEARCH ON THE ELECTRONIC STRUCTURES AND CONDUCTIVE MECHANISMS OF METALLIC COORDINATED POLYMERS [｛MX_2(bipy)｝ n](M=Ni,Cu,Hg;X=F,Cl,Br,I; bipy=4,4′ bipyridyl)WITH LAYER SKELETON

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 bands of metallic coordinated polymers[｛HgX 2(bipy)｝ n]with layer skeleton (X=Cl,Br;bipy=4,4′ bipyridyl)have been calculated by the EHT crystal orbital method.The main bonding of energy bands has been discussed by the Band Vector Method.It is shown that the characters of bands which are close to the Fermi level are d pσ * antibonds between the Ni atoms and X atoms and d pσ bonds between the Ni atoms and N atoms,and that the d pσ * antibonds and d pσ bonds have influence on the conductibility of these complexes.Possible conductive mechanisms of metallic coordinated polymers[｛MX 2(bipy)｝ n](M=Ni,Cu,Hg;X=F,Cl,Br,I;bipy=4,4′ bipyridyl) were studied likewise.