低维金属固体化合物的能带结构及化学键研究──（Ⅰ）低维固体的离域d－pπ键与导电性

The Energy Band Structure and Chemical Bond Studies of the Low Dimensional Solids of the Metal Compounds──(Ⅰ) The Delocahzed d-pπ Bond and Conductivity of the Low Dimensional Solids

通过对一系列层状及链状金属化合物能带结构的计算和理论分析，指出其分子结构的低维性是导致金属原子与主族桥原子间离域ｄ－ｐπ键的存在的主要原因，并阐述了其所形成的ｄ－ｐπ（π）能带的性质。通过对该能带的研究，建立了以ｄ电子数判断固体导电性的简便方法，阐明了电荷转移现象及其对导电性的影响，并指出了ｄ电子巡游性的本质。

In this paper.the existence of the delocalized d-pπ bond between metal atom and main group bridging atom and the property of its energy band have bee expounded by the calculation and theoretical analysis of the band structures for a series of metal compounds with layer or chain configuration. On the basis of researching the energy band,a converient method to judge the solid conductivity from the d-election number has been proposed and the essence of d-electronic delocalization and the charge transfer effect on the conductivity have been explained.