Electronic structure of Gold, Aluminum and Gallium Superatom Complexes

Abstract

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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