New insight into the electronic shell of Au38(SR)24: a superatomic molecule†
Abstract
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 Au23(+9) core of Au38(SR)24 is proved to be a superatomic molecule. Molecular orbital analysis reveals that the Au23(+9) core is an exact analogue of the F2 molecule in electronic configuration. Chemical bonding analysis by the adaptive natural density partitioning method confirms the superatomic molecule bonding framework of Au38(SR)24 in a straightforward manner.