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Electronic Structure and Stability of Ligated Superatoms and Bimetallic Clusters

机译：连接的超原子和双金属团簇的电子结构和稳定性

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Quantum confinement in small metal clusters leads to a bunching of states into electronic shells reminiscent of shells in atoms. The addition of ligands can tune the valence electron count and electron distribution in metal clusters. A combined experimental and theoretical study of the reactivity of methanol with AlnIm− clusters reveals that ligands can enhance the stability of clusters. In some cases the electronegative ligand may perturb the charge density of the metallic core generating active sites that can lead to the etching of the cluster. Also, an investigation is conducted to understand how the bonding scheme of a magnetic dopant evolves as the electronic structure of the host material is varied. By considering VCun+, VAgn+, and VAun+ clusters, we find that the electronic and atomic structure of the cluster plays a major role in determining how an impurity will couple to its surroundings.

机译：小型金属团簇中的量子限制导致状态聚集成电子壳，让人联想到原子中的壳。配体的添加可以调节金属簇中的价电子数和电子分布。甲醇与AlnIm-团簇反应性的组合实验和理论研究表明，配体可以增强团簇的稳定性。在某些情况下，带负电的配体可能会干扰金属核的电荷密度，从而产生活性位点，从而导致簇的腐蚀。另外，进行调查以了解随着主体材料的电子结构变化，磁性掺杂剂的结合方案如何演变。通过考虑VCun +，VAgn +和VAun +团簇，我们发现该团簇的电子和原子结构在确定杂质如何与其周围环境耦合方面起着重要作用。

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Blades William H;
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Electronic Structure and Stability of Ligated Superatoms and Bimetallic Clusters

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