Au12@Au30: Core-Shell Molecule Constituted of an Icosahedron and an Icosidodecahedron

Abstract: A stable core-shell structure with Ih symmetry, Au12@Au30, has been investigated by first-principles calculations. It is composed of an icosahedron core and an icosidodecahedron shell. The stability of the core-shell Au42 structure is verified by vibrational frequency analysis and molecular dynamics NVT simulations. Both the frontier molecular orbitals and the spin density of states show obvious s-d hybridization characteristics. The adaptive natural density partitioning analysis demonstrate multi-center bonds, twenty 6-center {\sigma} bonds ,and one 12-center {\sigma} bond, which are of great importance for the core-shell structural stability. In this core-shell nanostructure, there are also a large number of one-center valence lone electron pairs with the characteristics of d-like orbitals, so that the proposed Au12@Au30 could be used in medicine and catalysis fields.