【摘 要】
：
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Hückel近似下的紧束缚
【机 构】
：
厦门大学物理系,厦门大学化学系,中国科学院福建物质结构研究所结构化学国家重点实验室,中国科学院福建物质结构研究所结构化学国家重点实验室,中国科学院福建物质结构研究所结构化学国家重点实验室 厦门3610
论文部分内容阅读
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Hückel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.
Anions of the dinuclear molybdenum clusters 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) In this paper, we adopt the tight binding energy band method under the extended Hückel approximation to calculate their band structures.The results show that there is a weak interaction between adjacent cluster anions, which forms a chain structure The relationship between the chain structure and the semiconducting properties of the crystals, the density of states and the overlap of the crystal orbitals reflect the charge distribution and chemical bonding characteristics of the crystals, which is in good agreement with the crystal structure analysis and NMR spectroscopy characterization.
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