We present a theoretical investigation on the geometric structures and bonding properties of Nb₂Si₂₀^-/0 clusters using density functional theory calculations. The results showed that Nb₂Si₂₀^- anion has an irregular Nb₂-doped endohedral structure, whereas Nb₂Si₂₀ neutral adopts C_2h symmetric elongated dodecahedron cage structure, which is composed of twelve pentagonal faces. Bond length, Wiberg bond order, constant electronic charge density, and molecular orbital analyses suggest that the Nb−Nb interactions in Nb₂Si₂₀^-/0 are strong. Interestingly, Nb₂Si₂₀^-/0 exhibit significant 3D aromaticity.

中文翻译：

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用密度泛函理论计算探讨Nb ₂ Si _20- ^{/ 0}团簇的几何结构和键合性质

我们使用密度泛函理论计算对Nb ₂ Si _20- ^{/ 0}团簇的几何结构和键合性质进行理论研究。结果表明，铌₂的Si ₂₀ ^-阴离子具有不规则的Nb ₂掺杂富勒烯结构，而Nb的₂的Si ₂₀中性采用Ç _2H对称细长十二笼形结构，它是由12个五角形面。键长，Wiberg键序，恒定的电子电荷密度和分子轨道分析表明，Nb ₂ Si _20- ^{/ 0}中的Nb-Nb相互作用坚强。有趣的是，Nb ₂ Si _20- ^{/ 0}表现出显着的3D芳香性。