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

被引：47

作者：

Yu, Tianrong ^{[1
,2
]}

Gao, Yang ^{[1
,2
]}

Xu, Dexuan ^{[1
,2
]}

Wang, Zhigang ^{[1
,2
]}

机构：

[1] Jilin Univ, Inst Atom & Mol Phys, Changchun 130012, Jilin, Peoples R China

[2] Jilin Univ, Jilin Prov Key Lab Appl Atom & Mol Spect, Changchun 130012, Jilin, Peoples R China

来源：

NANO RESEARCH | 2018年 / 11卷 / 01期

基金：

中国国家自然科学基金;

关键词：

actinide-containing cluster; 32-electronprinciple; superatomic orbital; vibrational spectra; density functional theory (DFT) calculation; 32-ELECTRON PRINCIPLE; HYDROGEN STORAGE; APPROXIMATION; C-60; STABILITY; NANOTUBES; FULLERENE; NITRIDE; C-36;

D O I：

10.1007/s12274-017-1637-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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@B-40 cage structure, revealing that it exhibits a 32-electron (1S(21)P(61)D(101)F(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.

引用

页码：354 / 359

页数：6

共 47 条

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