| Ultrastable actinide endohedral borospherenes | |
| Wang, Cong-Zhi1,2; Bo, Tao1,2; Lan, Jian-Hui1,2; Wu, Qun-Yan1,2; Chai, Zhi-Fang1,2,3,4; Gibson, John K.5; Shi, Wei-Qun1,2 | |
| 刊名 | Chemical communications
 |
| 2018-03-04 | |
| 卷号 | 54期号:18页码:2248-2251 |
| ISSN号 | 1359-7345 |
| DOI | 10.1039/c7cc09837e |
| 通讯作者 | Shi, wei-qun(shiwq@ihep.ac.cn) |
| 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. |
| 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 |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| 出版者 | ROYAL SOC CHEMISTRY |
| WOS记录号 | WOS:000426701900014 |
| 内容类型 | 期刊论文 |
| URI标识 | http://www.corc.org.cn/handle/1471x/2178077 |
| 专题 | 高能物理研究所 |
| 通讯作者 | Shi, Wei-Qun |
| 作者单位 | 1.Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Inst High Energy Phys, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China 3.Soochow Univ, Sch Radiol & Interdisciplinary Sci RAD X, Suzhou 215123, Peoples R China 4.Soochow Univ, Collaborat Innovat Ctr Radiat Med Jiangsu Higher, Suzhou 215123, Peoples R China 5.Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA |
| 推荐引用方式 GB/T 7714 | Wang, Cong-Zhi,Bo, Tao,Lan, Jian-Hui,et al. Ultrastable actinide endohedral borospherenes[J]. Chemical communications,2018,54(18):2248-2251. |
| APA | Wang, Cong-Zhi.,Bo, Tao.,Lan, Jian-Hui.,Wu, Qun-Yan.,Chai, Zhi-Fang.,...&Shi, Wei-Qun.(2018).Ultrastable actinide endohedral borospherenes.Chemical communications,54(18),2248-2251. |
| MLA | Wang, Cong-Zhi,et al."Ultrastable actinide endohedral borospherenes".Chemical communications 54.18(2018):2248-2251. |
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