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化学学报
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化学学报 ›› 1993, Vol. 51 ›› Issue (9): 865-868. 上一篇    下一篇

研究论文

单硼五元杂环配体(C~4BH~5)过渡金属夹心高聚物的理论研究

黄元河;谢前;刘若庄   

  1. 北京师范大学化学系
  • 发布日期:1993-09-15

Theortical studies on transition metal polydecker sandwich compounds with ligand C~4BH~5

HUANG YUANHE;XIE QIAN;LIU RUOZHUANG   

  • Published:1993-09-15

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用一维自洽场晶体轨道法探讨了过渡金属夹心高聚物[(C~4BH~5)M]~n(M=Cr,Mn,Fe,Co,Ni)的一维链结构和电子结构.计算表明,堆积单元(C~4BH~5)M中价电子数为奇数的高聚物结构会发生Peierls畸变,而价电子数为偶数的将取规则结构,由能带结构得到, [(C~4BH~5)Mn]~n的前线能带出现交叉,可能会发生进一步的结构畸变,但也有可能保持非满状态,成为异体.[(C~4BH~5)Ni]~n可能是不稳定的.其余三个高聚物为半导体或绝缘体,这系列高聚物电荷载流子通路主要依赖于金属d轨道重叠.

关键词: 半导体材料, 微分重叠全忽略近似, 高聚物, 结构与性能关系, 电子结构, 过渡金属化合物, 五员杂环化合物, 自洽场, 硼杂环化合物, 夹心化合物

The chain and electronic structure of the polydecker sandwich compounds [(C4BH4)M]n (M = Cr, Mn, Fe, Co, Ni) have been theor. studied by using one-dimensional SCF-CO (SCF-crystal orbital) method. The calculated results indicate that the polymers with odd valence electrons in each stacking unit (C4BH5)M have a Peierls distortion structure. The frontier bands of [(C4BH5)Mn] cross; hence, it is expected to be a conductor or it may be further distored. [(C4BH5)Ni]n is unstable. The other three polymers are either a semiconductor or an insulator. And, the paths of charge carriers are mainly depend on the overlaps of d orbitals between metal atoms.

Key words: SEMICONDUCTOR MATERIAL, CNDO APPROXIMATION, HIGHPOLYMER, STRUCTURE AND PROPERTY CORRELATION, ELECTRONIC STRUCTURE, TRANSITION METAL COMPOUND, FIVE MEMBER RING HETEROCYCLIC COMPOUNDS, SELF-CONSISTENT FIELD, BORON HETEROCYCLIC COMPOUNDS, SANDWICH COMPOUNDS

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