New insight into the electronic shell of Au38(SR)24: a superatomic molecule

Based on the recently proposed super valence bond model, in which superatoms can compose superatomic molecules by sharing valence pairs and nuclei for shell closure, the 23c-14e bi-icosahedral Au-23((+9)) core of Au-38(SR)(24) is proved to be a superatomic molecule. Molecular orbital analysis reveals that the Au-23((+9)) core is an exact analogue of the F-2 molecule in electronic configuration. Chemical bonding analysis by the adaptive natural density partitioning method confirms the superatomic molecule bonding framework of Au-38(24)(SR) in a straightforward manner.