锕系金属（铀和锔）内嵌硼球烯的理论研究

张乃心; 王聪芝; 赵玉宝; 石伟群

doi:10.7538/hhx.2022.YX.2021037

锕系金属（铀和锔）内嵌硼球烯的理论研究

1.
南华大学化学化工学院,湖南衡阳421001
2.
中国科学院高能物理研究所核能放射化学实验室,北京100049

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出版历程
- 刊出日期: 2022-10-19

Theoretical Studies on Actinides(U and Cm) Endohedral Borospherenes

1.
School of Chemistry and Chemical Engineering, University of South China, Hengyang 421001
2.
Laboratory of Nuclear Energy Chemistry, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049

摘要

摘要: 最近发现的全硼富勒烯（硼球烯，D_2d B^-/0₄₀），开启了硼球烯化学研究的新篇章。类似于富勒烯，金属掺杂也是硼球烯修饰和功能化重要途径。本工作采用密度泛函理论预测了一系列锕系金属掺杂硼球烯［An@B₃₉］ⁿ⁺（An=U，n=3；An=Cm，n=2）。理论计算表明，这些硼球烯均为稳定的金属内嵌硼球烯，其中［U@B₃₉］³⁺的能量最低，结构具有C₃对称性，而［Cm@B39］²⁺为C₁结构。成键性质分析表明，［U@B₃₉］³⁺和［Cm@B₃₉］²⁺均存在σ和π离域键。另外［An@B₃₉］ⁿ⁺中U-B键的共价相互作用强于Cm-B键，且［U@B₃₉］³⁺较［Cm@B₃₉］²⁺更稳定。因此，An-B键的共价特征对于这些锕系金属内嵌硼球烯的形成是必不可少的。本工作扩展了硼球烯体系，并为新型稳定金属内嵌硼球烯的设计提供了理论线索。
- 硼团簇 /
- 锕系元素 /
- 硼球烯 /
- 密度泛函理论
Abstract: The recently discovered all-boron fullerene(D_2d B^-/0₄₀) opened a new chapter in borospherene chemistry. Similar to fullerenes, metal doping is also an important way for modification and functionalization of borospherenes. This work predicts a series of stable actinide metal-doped borospherenes ［An@B₃₉］ⁿ⁺ (An=U, n=3; An=Cm, n=2) by using density functional theory. Theoretical calculations show that these borospherenes are all endohedral borospherenes, among which the lowest energy structures of ［U@B₃₉］³⁺ has C₃ symmetry, while ［Cm@B₃₉］²⁺ is a C₁structure. Bonding nature analysis shows that delocalized σ and π bonds exist in ［U@B₃₉］³⁺and ［Cm@B₃₉］²⁺. In addition, the covalent interaction of the U-B bond in ［An@B₃₉］ⁿ⁺ is stronger than that of the Cm-B bond. Therefore, the covalency in the An-B bonds may be essential for the formation of these metal-doped borospherenes. This work expands the borospherenes system and provides theoretical clues for the design of novel stable metal endohedral borospherenes.
- boron cluster /
- actinide /
- borospherene /
- density functional theory

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