Au12Au30 : Core-Shell Molecule Constituted of an Icosahedron and an Icosidodecahedron

A stable core-shell structure with Ih symmetry, Au 12 @Au 30 , has been investigated by first-principles calculations. The stability of the core-shell Au 42 structure is evaluated by vibrational frequency analysis and molecular dynamics simulations. Analysis of the adaptive natural density partitioning(AdNDP) shows the existence of multi-center bonds, twenty 6-center σ bonds and one 12-center σ bond, which can be the reason of the core-shell stability. The results of AdNDP, Hirshfeld charges and Electron Localization Function(ELF) indicate that there is electron transfer from the core to the outer shell. Besides, the visual highest occupied molecular orbital(HOMO) and the analysis of 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. It is the effect of these lone pairs of electrons that lead to the use of Au 12 @Au 30 in the fields of medicine