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化学学报
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化学学报 ›› 1998, Vol. 56 ›› Issue (11): 1117-1122. 上一篇    下一篇

研究论文

Mo~2S~4(i-mnt)~2(Et~4N)~2和(Et~4N)~3K[Mo~2S~4(i-mnt)~2]~2 [i-mnt=S~2C (CN)^2^-]阴离子的能带结构研究

蔡淑惠;陈忠;孙福侠;高宪成;卢绍芳   

  1. 厦门大学物理学系.厦门(361005);厦门大学化学系.厦门(361005);中国科学院 福建物质结构研究所.福州(350002);结构化学国家重点实验室
  • 发布日期:1998-11-15

The investigation on the band structures of the anions of Mo~2S~4(i- mnt)~2(Et~4N)~2 and (Et~4N)~3K[Mo~2S~4(i-mnt)~2]~2 [i-mnt=S~2C(CN)^2^-] complexes

Cai Shuhui;Chen Zhong;Sun Fuxia;Gao Xiancheng;Lu Shaofang   

  1. Xiamen Univ, Dept Phys.Xiamen(361005);Xiamen Univ, Dept Chem.Xiamen (361005);Fujian Inst Res Struct Matter, Acad Sinica.Fuzhou(350002)
  • Published:1998-11-15

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二核钼簇合物Mo~2S~4(i-mnt)~2(Et~4N)~2和(Et~4N)~3K[Mo~2S~4(i-mnt)~2]~2[i-mnt=S~2C(CN)^2^-]的阴离子在晶体中构成独特的链状结构,本文采用扩展的Huckel近似下的紧束缚能带方法,计算了它们的能带结构。结果表明,相邻簇阴离子间存在弱的相互作用,它是形成链状结构的基础。链状结构与晶体的半导体性质相关联。态密度和晶体轨道重叠布居反映了晶体中电荷分布状况及化学成键特点,与晶体结构分析、NMR谱学表征结果相符合。

关键词: 簇状化合物, 阴离子, 钼络合物, 硫络合物, 能带结构, 能带结构算法, 紧束缚能带, 结构性能, 链结构, 相互作用

The anions of complexes Mo~2S~4(i-mnt)~2(Et~4N)~2 and (Et~4N)~3K [Mo~2S~4(i-mnt)~2]~2[i-mnt=S~2C(CN)^2^-] form special chains in the crystals. In this paper, their band structures have been studied by using the tight-binding energy band method within the extended Huckel scheme. It is found that there exist weak interactions between adjacent anions and this kind of interactions is the basis for the formation of the chain. The chain structures are correlated with the semiconducting properties of the crystals. The calculated densities of states and crystal orbital overlap populations show the charge distributions and chemical bonding properties which coincide with the experimental results.

Key words: CLUSTER COMPOUND, ANION, MOLYBDENUM COMPLEX, SULFIDE COMPLEX, BAND STRUCTURES, BAND STRUCTURE CALCULATION, STRUCTURAL BEHAVIOUR, CHAIN STRUCTURE, INTERACTIONS

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