M_2M_2′Te_4型层状异金属簇合物的SCC—DV—Xα研究(M=Co、Ni;M′=Ta、Nb)

Mixed Metal Clusters of M_2M_2'Te_4(M=Co, Ni, M'=Ta,Nb)Electronic Structure Studied by Scc-DV-Xα

标题簇合物的电子结构采用电荷自洽离散变分Xα方法(SCC—DV—Xα)计算得到。在前线区轨道密集,具有半导体的特征;层状结构内存在离域性d-p(π+α)键,这是该类簇合物导电的依据;Ni—Ni或Co—Co之间不存在成键。描述了它们的态密度图,并说明了与合金的DOS图相似点。

The electronic structures of title compounds have been studied by self-consistent-charge di-crete variational Xa method(SCC-DV-Xa).Their frontier orbitals are compact,which have the character of semi-conductor.There are the d-p(π-σ)bonds in the layer structure,on which the conductivity of the compaunds may depend.There are not effective bonds between Ni-Ni or Co-Co.The density of states is described in detail,and is indicated that they are analogons to alloys.