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A stable core-shell structure with Ih symmetry, Au12@Au30, has beeninvestigated by first-principles calculations. It is composed of an icosahedroncore and an icosidodecahedron shell. The stability of the core-shell Au42structure is verified by vibrational frequency analysis and molecular dynamicsNVT simulations. Both the frontier molecular orbitals and the spin density ofstates show obvious s-d hybridization characteristics. The adaptive naturaldensity partitioning analysis demonstrate multi-center bonds, twenty 6-center{\sigma} bonds ,and one 12-center {\sigma} bond, which are of great importancefor the core-shell structural stability. In this core-shell nanostructure,there are also a large number of one-center valence lone electron pairs withthe characteristics of d-like orbitals, so that the proposed Au12@Au30 could beused in medicine and catalysis fields.

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