Actinide-doped boron clusters: from borophenes to borospherenes
文献类型：期刊论文
| 作者 | Zhang, NX; Lan, JH ; Wang, CZ; Wu, QY; Chai, ZF; Shi, WQ
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| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2022 |
| 卷号 | 24期号:48页码:29705-29711 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/d2cp04414e |
| 文献子类 | Article |
| 英文摘要 | Similar to graphene and fullerene, metal-doping has been considered to be an effective approach to the construction of highly stable boron clusters. In this work, a series of actinide metal-doped boron clusters AnB(36) (An = Pa, Np, Pu, Am, Cm, Bk, and Cf) have been explored using extensive first-principles calculations. We found that the quasi-planar structure of B-36 transforms to an endohedral borospherene An@B-36 after actinide metal doping. Actinoborospherenes exhibit C-2h symmetry with Pa, Np, and Pu dopants and for Am, Cm, Bk and Cf dopants with larger atomic radii, the symmetry of An@B-36 is reduced to C-i. Bonding property analyses such as bond order, molecular orbital (MO) and quantum theory of atoms in molecules (QTAIM) analysis show that the covalency of the An-B bonds in C-2h An@B-36 (An = Pa, Np, and Pu) is higher than that in C-i An@B-36 (An = Am, Cm, Bk, and Cf). These endohedral borospherenes are robust according to thermodynamic and dynamic analyses. As expected, the C-i An@B-36 clusters are less stable compared to C-2h An@B-36, which is consistent with the stronger covalent bonds of the latter. These results indicate that the existence of the actinide-boron bonding is essential for the high stability of the An@B-36 clusters, confirming that the fullerene-like boron cages can be stabilized by actinide encapsulation. This work is expected to provide potential routes for the construction of robust borospherenes. |
| 电子版国际标准刊号 | 1463-9084 |
| 语种 | 英语 |
| WOS记录号 | WOS:000892677200001 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/300097]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 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 | Zhang, NX,Lan, JH,Wang, CZ,et al. Actinide-doped boron clusters: from borophenes to borospherenes[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2022,24(48):29705-29711. |
| APA | Zhang, NX,Lan, JH,Wang, CZ,Wu, QY,Chai, ZF,&Shi, WQ.(2022).Actinide-doped boron clusters: from borophenes to borospherenes.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,24(48),29705-29711. |
| MLA | Zhang, NX,et al."Actinide-doped boron clusters: from borophenes to borospherenes".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 24.48(2022):29705-29711. |
入库方式： OAI收割
来源：高能物理研究所
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