Actinide endohedral boron clusters： A closed-shell electronic structure of U@B40  

作　　者：Tianrong Yu Yang Gao Dexuan Xu Zhigang wang 

机构地区：[1]Institute of Atomic and Molecular Physics, 2ilin University, Changchun 130012, China [2]Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012, China

出　　处：《Nano Research》2018年第1期354-359,共6页纳米研究（英文版）

摘　　要：The distinctive electronic bonding properties of actinide-containing clusters have made them the subject of increased attention. Herein, we use density functional theory calculations to examine a unique actinide-encapsulated U@B40 cage structure, revealing that it exhibits a 32-electron （1S2P61Dl01FTM） closed-shell singlet configuration in which all s, p, d, and f shells of the U atom are filled. Furthermore, the binding energy of 8.22 eV calculated for this cluster implies considerable stability, and the simulated infrared and Raman spectra feature U-B40 stretching and pure B40 breathing vibration modes, respectively. These spectral characteristics may aid future experimental investigations. Thus, this work not only describes a new member of the superatomic family, but also provides a method of encapsulating radioactive actinides.The distinctive electronic bonding properties of actinide-containing clusters have made them the subject of increased attention. Herein, we use density functional theory calculations to examine a unique actinide-encapsulated U@B40 cage structure, revealing that it exhibits a 32-electron （1S2P61Dl01FTM） closed-shell singlet configuration in which all s, p, d, and f shells of the U atom are filled. Furthermore, the binding energy of 8.22 eV calculated for this cluster implies considerable stability, and the simulated infrared and Raman spectra feature U-B40 stretching and pure B40 breathing vibration modes, respectively. These spectral characteristics may aid future experimental investigations. Thus, this work not only describes a new member of the superatomic family, but also provides a method of encapsulating radioactive actinides.

关 键 词：actinide-containing cluster 32-electronprinciple superatomic orbital vibrational spectra density functional theory（DFT） calculation 

分 类 号：O613.71[理学—无机化学] TP316[理学—化学]