新型准一维化合物中独特的[(1)∞Ni(8)Bi(8)S]金属线。Ni(8)Bi(8)SI的合成、晶体与电子结构及性质
Unique [(1)infinityNi(8)Bi(8)S] metallic wires in a novel quasi-1D compound. Synthesis, crystal and electronic structure, and properties of Ni(8)Bi(8)SI.
作者信息
Baranov A I, Kloo L, Olenev A V, Popovkin B A, Romanenko A I, Shevelkov A V
机构信息
Department of Materials Science, Moscow State University, Vorob'evy Gory, Moscow 119899, Russia.
出版信息
J Am Chem Soc. 2001 Dec 12;123(49):12375-9. doi: 10.1021/ja0167001.
A new quasi-one-dimensional compound Ni(8)Bi(8)SI has been synthesized and its crystal structure determined from single-crystal X-ray diffraction data. The structure of Ni(8)Bi(8)SI consists of [(1)infinityNi(8)Bi(8)S] columns separated by iodine atoms. Conductivity and magnetic susceptibility measurements (down to 4.2 K) show that Ni(8)Bi(8)SI is a one-dimensional metal and exhibits Pauli paramagnetic properties. These observations are in good agreement with the results from electronic structure calculations. An analysis of the chemical bonding employing difference electron charge density maps reveals strong multicenter Ni-Bi bonds and pair Ni-S interactions within the [(1)infinityNi(8)Bi(8)S] columns. Only electrostatic interactions are inferred between the columns and iodine atoms.
一种新型的准一维化合物Ni(8)Bi(8)SI已被合成，并通过单晶X射线衍射数据确定了其晶体结构。Ni(8)Bi(8)SI的结构由被碘原子隔开的[(1)∞Ni(8)Bi(8)S]柱组成。电导率和磁化率测量（低至4.2 K）表明，Ni(8)Bi(8)SI是一种一维金属，并表现出泡利顺磁性质。这些观察结果与电子结构计算结果高度吻合。利用差分电子电荷密度图对化学键进行分析，揭示了[(1)∞Ni(8)Bi(8)S]柱内存在强多中心Ni-Bi键和成对的Ni-S相互作用。柱与碘原子之间仅推断存在静电相互作用。
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