期刊论文

中文

核化学与放射化学

0253-9950

2022

44

5

549-557

10.7538/hhx.2022.YX.2021037

国家自然科学基金资助项目（12175269）；

本校为第一机构

最近发现的全硼富勒烯(硼球烯,D_(2d) B_(40)~(-/0)),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@B_(39)]~(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@B_(39)]~(3+)的能量最低,结构具有C_3对称性,而[Cm@B_(39)]~(2+)为C_1结构。成键性质分析表明,[U@B_(39)]~(3+)和[Cm@B_(39)]~(2+)均存在σ和π离域键。另外[An@B_(39)]~(n+)中U-B键的共价相互作用强于Cm-B键,且[U@B_(39)]~(3+)较[Cm@B_(39)]~(2+)更稳定。因此,An-B键的共价特征对于这些锕系金属内...

The recently discovered all-boron fullerene(D2dB-/040) opened a new chapter in bo-rospherene chemistry. Similar to fullcrenes, 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]3+(An= U, w = 3; An = Cm, n = 2) by using density functional theory. Theoretical calculations show that these borospherenes are all endohcdral borospherenes, among which the lowest energy structures of [U@B39]3+has C3symmetry, while [Cm@B39]2+is a...