摘要
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.
基金
国家自然科学基金