2021/06/22 by Chunyuan Bai, Hongfei Li, Bai, Chunyuan +7
Materials Science · #Advanced Nanomaterials in Catalysis #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Nanocluster Synthesis and Applications #X-ray Diffraction in Crystallography
paper · pdf · doi:10.48550/arxiv.2106.11550
openalex publication_date 2021/06/22 · openalex created_date 2022/10/01 · openalex updated_date 2026/07/28
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 σ bonds ,and one 12-center σ 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.