School of Chemistry & Chemical Engineering, and High-Performance Computing Center, School of Computer Science and Technology, Anhui University, Hefei, Anhui 230039, P R China.
Nanoscale. 2013 Feb 21;5(4):1475-8. doi: 10.1039/c2nr32888g.
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.
基于最近提出的超价键模型，其中超原子可以通过共享价电子对和原子核来形成超原子分子，以达到壳层闭合，证明了 Au(38)(SR)(24) 中的 23c-14e 双二十面体 Au(23)((+9)) 核是一个超原子分子。分子轨道分析表明，Au(23)((+9)) 核在电子构型上与 F(2)分子完全类似。通过自适应自然密度分区方法进行的化学键分析，以直接的方式证实了 Au(38)(SR)(24) 的超原子分子键合框架。
