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

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 （1S2P61Dl01F...

Full description

Saved in:
Bibliographic Details
Published inNano research Vol. 11; no. 1; pp. 354 - 359
Main Authors Yu, Tianrong, Gao, Yang, Xu, Dexuan, Wang, Zhigang
Format Journal Article
LanguageEnglish
Published Beijing Tsinghua University Press 2018
Subjects
Actinides
Atomic/Molecular Structure and Spectra
Biomedicine
Biotechnology
Boron
Breathing vibration
Chemistry and Materials Science
Clusters
Condensed Matter Physics
Density functional theory
Electronic structure
Encapsulation
Infrared spectra
Materials Science
Mathematical analysis
Nanotechnology
Raman spectra
Raman spectroscopy
Research Article
Shells
Uranium
Vibration mode
电子结构;簇;光谱特征;硼;稳定性;约束力;红外线;试验性
actinide-containing cluster
32-electronprinciple
superatomic orbital
vibrational spectra
density functional theory (DFT) calculation
Online AccessGet full text

Cover

More Information
Summary: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.
Bibliography: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.
11-5974/O4
actinide-containing cluster,32-electronprinciple,superatomic orbital,vibrational spectra,density functional theory（DFT） calculation
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
ISSN:1998-0124
1998-0000
DOI:10.1007/s12274-017-1637-9