Abstract
A stable core-shell structure with Ih symmetry, Au12@Au30, has been proposed based on first-principles density functional theory. The stability of the core-shell Au42 structure is evaluated by vibrational frequency analysis and molecular dynamics simulations. The adaptive natural density partitioning (AdNDP) shows the existence of multi-center bonds between core and shell, which can be the reason of the structural stability. The analysis of AdNDP, Hirshfeld charges and Electron Localization Function (ELF) indicate the charges transfer from the core to the outer shell, which makes the surface of the nanoparticle more abundant in electrons. Besides, the visual highest occupied molecular orbital (HOMO) and the partial density of state (PDOS) indicate there are a large number of one-center valence lone electron pairs with the characteristics of d-like orbitals. These lone-pair electrons may lead to the application of Au12@Au30 in the fields of medicine and catalysis.
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