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New insight into the electronic shell of Au(38)(SR)(24): a superatomic molecule
Longjiu Cheng1, Changda Ren, Xiuzhen Zhang
1School of Chemistry & Chemical Engineering, and High-Performance Computing Center, School of Computer Science and Technology, Anhui University, Hefei, Anhui 230039, P R China. clj@ustc.edu
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 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)(SR)(24) in a straightforward manner.
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