摘要
用ＥＨＴ方法对系列含聚合阴离子［ ＭｏｘＡｇｘＳ４ ｘ］ ｎｘ － （ｘ ＝ １ － ３） 的一维链状金属配位聚合物进行了能带结构计算，着重探讨了它们的能带结构、成键作用。
The bands of one dimensional metallic coordinated polymers withlinear which there are the coordinated cations of [ WxAgxS4 x]nx - ( x = 1 - 3) in the three componds have been calculated by the EHTcrystal orbital method-The main bonding ofenergy bands has been discussed-Andin the paperelectronicspectra and elctroniccon duction mechanism oftheir unit cell have been researched-
基金
结构化学国家重点实验室基金!(990018)
福州医高专科研基金
关键词
EHT
聚合物
能带
电子光谱
导电性
EHT
polymers
energy band
electronic spectra
electronic conductivity
