Abstract
Doping of gold clusters and nanoparticles has received substantial attention due to their ability to encapsulate atoms and molecules. Here, the geometric and electronic properties of the cerium-encapsulated nanocage Ce@Au14 are reported using density functional theory. Calculated results show that its ground electronic state is a singlet state and conforms to the superatomic 18-electron configuration of 1S21P61D10 jellium state, both primarily involving the bonding interaction between s- and d-shell atomic orbitals of the Ce atom and superatomic orbitals of the hollow polyhedral Au14 cage. In addition, it should be noted that f electrons in rare earth atoms trend to retain their localized state, and their doping in gold clusters could easily lead to clusters with large magnetic moments. However, in the case of superatom clusters, the f-shell electrons will be the preferential arrangement at the unfilled d-shell to satisfy the superatomic electron structure. Further analysis of the electronic structure also proves that the unoccupied 1F superatomic orbitals mainly originate from the contribution of the 4f-shell. As a consequence, this work provides a theoretical basis for the future design and synthesis of f-elements-encapsulated gold nanoclusters.
Published Version
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