金、铝、镓超原子配合物的电子结构
Electronic structure of Gold, Aluminum and Gallium Superatom Complexes
摘要：
用从头计算技术研究了Al $_{50}$（C $_5$（CH $_3)_5)_{12}$，Ga $_{23}$（N（Si（CH $_3)_{3}$）$_{2}$）$_{11}$）和Au $_{102}$（SC $_7$ O $_2$ H $_5$）$_{44}$配体保护的团簇的异同.在本研究中，每个配体保护的簇都表现出类似的稳定特性，可以通过电子壳层模型来描述。在这里，我们表明，相同类型的分析导致一致地导出超原子电子计数规则，独立的金属和配体的组合物。结合Bader分析和Khon-Sham轨道的计算，可以将团簇核心定义为离域单角动量特征轨道具有高权重的原子集合。随后，可以推导出配体-核心相互作用的性质。这些结果进一步深入了解超原子类比类配体保护的金属簇。
英文摘要：
Using ab-initio computational techniques on crystal determined clusters, we report on the similarities and differences of Al$_{50}$(C$_5$(CH$_3)_5)_{12}$, Ga$_{23}$(N(Si(CH$_3)_{3}$)$_{2}$)$_{11}$, and Au$_{102}$(SC$_7$O$_2$H$_5$)$_{44}$ ligand-protected clusters. Each of the ligand-protected clusters in this study show the similar stable character which can be described via a electronic shell model. We show here that the same type of analysis leads consistently to derive a superatomic electronic counting rule, independently of the metal and ligand compositions. One can define the cluster core as the set of atoms where delocalized single-angular-momentum-character orbitals have hight weight using a combination of Bader analysis and the evaluation of Khon-Sham orbitals. Subsequently one can derive the nature of the ligand-core interaction. These results yield further insight into the superatom analogy for the class of ligand-protected metal clusters.
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