@article{Yu2018, 
author = {Tianrong Yu and Yang Gao and Dexuan Xu and Zhigang Wang},
title = {Actinide endohedral boron clusters: A closed-shell electronic structure of U@B40},
year = {2018},
journal = {Nano Research},
volume = {11},
number = {1},
pages = {354-359},
keywords = {actinide-containing cluster, 32-electronprinciple, superatomic orbital, vibrational spectra, density functional theory (DFT) calculation},
url = {https://www.sciopen.com/article/10.1007/s12274-017-1637-9},
doi = {10.1007/s12274-017-1637-9},
abstract = {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 (1S21P61D101F14) 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.}
}