title: New insight into the electronic shell of Au(38)(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 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.
authors: School 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
authors: Longjiu
authors: L
authors: Cheng
authors: Changda
authors: C
authors: Ren
authors: Xiuzhen
authors: X
authors: Zhang
authors: Jinlong
authors: J
authors: Yang
mesh_terms: D003198:Computer Simulation; D006046:Gold / Q000737:chemistry*; D053768:Metal Nanoparticles / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular
chemical_list: D006046:Gold