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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >Towards the understanding of the unexpected properties of the metalloid cluster compound [Ga-84(N(SiMe3)(2))(20)][Li6Br2(THF)(20)]center dot 2Toluol
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Towards the understanding of the unexpected properties of the metalloid cluster compound [Ga-84(N(SiMe3)(2))(20)][Li6Br2(THF)(20)]center dot 2Toluol

机译：理解类金属簇化合物[Ga-84（N（SiMe3）（2））（20）] [Li6Br2（THF）（20）]中心点2的意外性质

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摘要

In several short communications we have recently reported on the electrical and superconducting properties of the crystalline title compound 1 which contains anionic Ga84R20- moieties. Here we present a collection of these results, complemented and interpreted by using DFT-calculations on model clusters (Ga-84(NH2)(20)(n-)). These calculations allow a) a first insight into the dynamics of the Ga-84-Moieties (e.g. a rotation of the central Ga,dumbbell) and thus an explanation of the temperature-dependent Ga-NMR-spectra described recently, and b) estimations on the lattice energy of 1 and its resulting unexpected energetic stabilization compared to metallic gallium. A possible contribution of the cations in the electrical conduction mechanism of 1 can also be made feasible with model calculations. The basis for all the results presented is to be found in the "perfect" arrangement of nanoscopic Ga-84-Clusters in the crystal. This theoretically predicted condition for superconductivity in a "chain" of identical metal cluster molecules is a requirement which can hardly be realized by means of physical fabrication methods. Therefore, on the one hand the results presented here make for some disillusionment in the field of nanoscience, but on the other hand, especially in the field of synthetic chemistry, they present rewarding challenges for fundamental work in the future.
机译：在一些简短的交流中，我们最近报道了含有阴离子Ga84R20-部分的结晶标题化合物1的电和超导性能。在这里，我们提出了这些结果的集合，并通过对模型簇（Ga-84（NH2）（20）（n-））使用DFT计算来补充和解释。这些计算允许a）对Ga-84-部分的动力学（例如中心Ga，哑铃的旋转）进行初步了解，从而可以解释最近描述的与温度相关的Ga-NMR光谱，以及b）估算与金属镓相比，其晶格能量为1，其产生的出乎意料的高能稳定。通过模型计算也可以使阳离子在1的导电机理中的可能贡献。提出的所有结果的基础都可以在晶体中纳米Ga-84-簇的“完美”排列中找到。在理论上预测的相同金属簇分子的“链”中的超导性条件是很难通过物理制造方法实现的要求。因此，一方面，这里给出的结果使人们对纳米科学领域产生了幻灭，但另一方面，特别是在合成化学领域，它们对未来的基础工作提出了有益的挑战。

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