Boron allotropes are known to be predominately constructed by icosahedral B₁₂ cages, while icosahedral-B₁₂ stuffing proves to effectively improve the stability of fullerene-like boron nanoclusters in the size range between B₉₈–B₁₀₂. However, the thermodynamically most stable core-shell borospherenes with a B₁₂ icosahedron at the center still remains unknown. Based on the structural motif of D_5h C₇₀ and extensive first-principles theory calculations, we predict herein the high-symmetry C_5v B₁₁₁⁺ (3) which satisfies the Wade’s n+1 and n+2 skeletal electron counting rules exactly and the approximately electron sufficient C_s B₁₁₁ (4), C_s B₁₁₂ (5), C_s B₁₁₃ (6), and C_s B₁₁₄ (7) which are the most stable neutral core-shell borospherenes with a B₁₂ icosahedron at the center reported to date in the size range between B₆₈–B₁₃₀, with C_s B₁₁₂ (5) being the thermodynamically most favorite species in the series. Detailed orbital and bonding analyses indicate that these spherically aromatic species all contain a negatively charged icosahedral B₁₂²⁻ core at the center which exhibits typical superatomic behaviors in the electronic configuration of 1S²1P⁶1D¹⁰1F⁸, with its dangling valences saturated by twelve radial B-B 2c-2e σ bonds between the B₁₂ inner core and the B₇₀ outer shell. The infrared (IR) and Raman spectra of the concerned species are computationally simulated to facilitate their future characterizations.

已知硼同素异形体主要由二十面体 B ₁₂笼构成，而二十面体-B ₁₂填料证明有效提高了尺寸范围在 B ₉₈ -B ₁₀₂之间的富勒烯类硼纳米团簇的稳定性。然而，在中心具有 B ₁₂二十面体的热力学最稳定的核壳硼烯仍然未知。基于D _{5 h} C ₇₀的结构基序和广泛的第一性原理理论计算，我们在这里预测了高对称性C _{5 v} B ₁₁₁ ⁺ ( 3) 完全满足韦德的n +1 和n +2 骨架电子计数规则，并且近似电子充足C _s B ₁₁₁ ( 4 ), C _s B ₁₁₂ ( 5 ), C _s B ₁₁₃ ( 6 ), 和C _s B ₁₁₄ ( 7 ) 是迄今为止最稳定的中性核壳硼球烯，其中心有一个 B ₁₂二十面体，尺寸范围在 B _{68 –} B ₁₃₀之间，C_s B ₁₁₂ ( 5 ) 是该系列中热力学最喜欢的物种。详细的轨道和键合分析表明，这些球形芳香族物质都在中心含有带负电荷的二十面体 B ₁₂ ²⁻核，在 1S ² 1P ⁶ 1D ¹⁰ 1F ⁸的电子构型中表现出典型的超原子行为，其悬空价由B ₁₂内核和B ₇₀之间有₁₂个径向BB 2c-2e σ键外壳。相关物种的红外 (IR) 和拉曼光谱经过计算模拟，以促进其未来的表征。