Ultrastable actinide endohedral borospherenes
文献类型：期刊论文
| 作者 | Lan, JH ; Wu, QY; Chai, ZF; Gibson, JK; Shi, WQ; Lan JH(蓝建慧); Wu QY(吴群燕); Chai ZF(柴之芳); Shi WQ(石伟群); Bo T(薄涛)
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| 刊名 | CHEMICAL COMMUNICATIONS
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| 出版日期 | 2018 |
| 卷号 | 54期号:18页码:2248-2251 |
| ISSN号 | 1359-7345 |
| DOI | 10.1039/c7cc09837e |
| 文献子类 | Article |
| 英文摘要 | Since the discovery of the first all-boron fullerenes B-40(-/0), metal-doped borospherenes have received extensive attention. So far, in spite of theoretical efforts on metalloborospherenes, the feasibility of actinide analogues remains minimally explored. Here we report a series of actinide borospherenes AnB(n) (An = U, Th; n = 36, 38, and 40) using DFT-PBE0 calculations. All the AnB(n) complexes are found to possess endohedral structures (An@B-n) as the global minima. In particular, U@B-36 (C-2h, (3)A(g)) and Th@B-38 (D-2h, (1)A(g)) exhibit nearly ideal endohedral borospherene structures. The C-2h U@B-36 and D-2h Th@B-38 complexes are predicted to be highly robust both thermodynamically and dynamically. In addition to the actinide size match to the cage, the covalent character of the metal-cage bonding in U@B-36 and Th@B-38 affords further stabilization. Bonding analysis indicates that U@B-36 and Th@B-38 can be qualified as 32-electron systems, and Th@B-38 exhibits 3D aromaticity with sigma plus double delocalization bonding. The results demonstrate that doping with appropriate actinide atoms is promising to stabilize diverse borospherenes, and may provide routes for borospherene modification and functionalization. |
| 电子版国际标准刊号 | 1364-548X |
| WOS关键词 | ALL-BORON FULLERENE ; 32-ELECTRON PRINCIPLE ; ELECTRON LOCALIZATION ; EXOHEDRAL METALLOBOROSPHERENES ; METAL ENCAPSULATION ; M-AT-B-40 M ; SYSTEMS ; SERIES ; STABILIZATION ; COMPLEXES |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000426701900014 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/285728]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 通讯作者 | Shi WQ(石伟群) |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Lan, JH,Wu, QY,Chai, ZF,et al. Ultrastable actinide endohedral borospherenes[J]. CHEMICAL COMMUNICATIONS,2018,54(18):2248-2251. |
| APA | Lan, JH.,Wu, QY.,Chai, ZF.,Gibson, JK.,Shi, WQ.,...&Bo, T.(2018).Ultrastable actinide endohedral borospherenes.CHEMICAL COMMUNICATIONS,54(18),2248-2251. |
| MLA | Lan, JH,et al."Ultrastable actinide endohedral borospherenes".CHEMICAL COMMUNICATIONS 54.18(2018):2248-2251. |
入库方式： OAI收割
来源：高能物理研究所
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