Endohedrally Doped Cage Clusters
Jijun Zhao, Qiuying Du, Si Zhou, Vijay Kumar
Abstract
calculations to present updated results of the most stable atomic structures and fundamental electronic properties of the endohedrally doped cage clusters. We discuss electronic, magnetic, optical, and catalytic properties in order to shed light on their potential applications. The stability of the doped cage clusters has been correlated to the concept of filling the electronic shells for superatoms such as within a spherical potential model and also using various electron counting rules including Wade-Mingos rules, systems with 18 and 32 electrons, and the spherical aromaticity rule. We also discuss cluster-cluster interaction in cluster dimers and assemblies of some of the promising doped cage clusters in different dimensions. Finally, we give a perspective of this field with a bright future.