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...
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| Published in | Nano research Vol. 11; no. 1; pp. 354 - 359 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
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Beijing
Tsinghua University Press
2018
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| 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 （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. |
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| AbstractList | 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. 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 (1S 2 1P 6 1D 10 1F 14 ) 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–B 40 stretching and pure B 40 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. |
| Author | Tianrong Yu;Yang Gao;Dexuan Xu;Zhigang wang |
| AuthorAffiliation | Institute of Atomic and Molecular Physics, 2ilin University, Changchun 130012, China;Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012, China |
| Author_xml | – sequence: 1 givenname: Tianrong surname: Yu fullname: Yu, Tianrong organization: Institute of Atomic and Molecular Physics, Jilin University, Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University – sequence: 2 givenname: Yang surname: Gao fullname: Gao, Yang organization: Institute of Atomic and Molecular Physics, Jilin University, Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University – sequence: 3 givenname: Dexuan surname: Xu fullname: Xu, Dexuan organization: Institute of Atomic and Molecular Physics, Jilin University, Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University – sequence: 4 givenname: Zhigang surname: Wang fullname: Wang, Zhigang email: wangzg@jlu.edu.cn organization: Institute of Atomic and Molecular Physics, Jilin University, Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University |
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| Copyright | Tsinghua University Press and Springer-Verlag GmbH Germany 2018 Nano Research is a copyright of Springer, (2018). All Rights Reserved. |
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| Notes | 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 |
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| SubjectTerms | 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 |
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| Title | Actinide endohedral boron clusters： A closed-shell electronic structure of U@B40 |
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