摘要
用紧束缚（EHT）晶体轨道方法对层状金属配住聚合物[{Nix2。（bipy）｝n]（X=F，Cl，Br，I；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镍原子和卤素原子之间形成的d－pσ反键作用，这一反键作用的强弱对导电性起决定作用。
The bands of mctallic coordinated polymers [{NiX2 (biPY) }n] with layer skeleton (X = F,Cl, Br, I ; bipy = 4, 4' -bipyridyl) have been calculated by the EHT crystal orbital method. Themain bonding of encrgy bands have been discussed by the Band Vector Method. It is shown thatthe characters of bands which are close to the Fermi level are d-pd antibonds between the Niatoms and X atoms, and that the d-pa antibonds have influence on the conductibility of thesecomplexes.
基金
国家自然科学基金
结构化学国家重点实验室基金
关键词
金属
配位聚合物
能带
导电性
镍
EHT
metallic coordinated polymer
energy band
the band vector method
conduc-tivity
