为什么B $_{12}$ H $_{12}$ -二十面体需要两个电子才能稳定：B $_{12}$ H $_{n}$（$n=$ 6，12）团簇的第一性原理电子相关研究
Why does B$_{12}$H$_{12}$-icosahedron need two electrons to be stable: A first-principles electron-correlated investigation of B$_{12}$H$_{n}$ ($n=$6,12) clusters
摘要：
在这项工作中，我们提出了大规模的电子相关计算的各种构象的B $_{12}$ H $_{12}$和B $_{12}$ H $_{6}$集群，以了解背后的原因，高稳定性的双阴离子二十面体（$I_{h}$）和笼状B $_{12}$ H $_{6}$几何形状。虽然B $_{12}$ -二十面体是体硼的某些结构中的基本构件，但其在其游离形式下是不稳定的。此外，其H-钝化实体，即，B $_{12}$ H $_{12}$二十面体在自由状态下也是不稳定的。然而，已预测二价阴离子B $_{12}$ H $_{12}$作为独立形式的完美二十面体是稳定的。为了准确描述B $_{12}$ H $_{12}^{-2}$和B $_{12}$ H $_{6}$团簇的稳定性，我们采用耦合团簇单双（CCSD）方法和cc-pVDZ基组对这些团簇进行了优化.我们还对这些簇的异构体进行了振动频率分析，使用相同水平的理论来确保结构的稳定性。对于从振动频率分析获得的所有稳定几何构型，我们另外使用含时密度泛函理论（TDDFT）方法在B3 LYP/6- 31 G {*}水平上计算了它们的光学吸收光谱。我们计算的吸收光谱可以在未来的实验中探测这些集群。
英文摘要：
In this work, we present large-scale electron-correlated computations on various conformers of B$_{12}$H$_{12}$ and B$_{12}$H$_{6}$ clusters, to understand the reasons behind the high stability of di-anion icosahedron ($I_{h}$) and cage-like B$_{12}$H$_{6}$ geometries. Although the B$_{12}$-icosahedron is the basic building block in some structures of bulk boron, it is unstable in its free form. Furthermore, its H-passivated entity, i.e., B$_{12}$H$_{12}$ icosahedron is also unstable in free form. However, dianion B$_{12}$H$_{12}$ has been predicted to be stable as a perfect icosahedron in the free-standing form. In order to capture the correct picture for the stability of B$_{12}$H$_{12}^{-2}$ and B$_{12}$H$_{6}$ clusters, we optimized these structures by employing the coupled-cluster singles-doubles (CCSD) approach and cc-pVDZ basis set. We also performed vibrational frequency analysis of the isomers of these clusters, using the same level of theory to ensure the stability of the structures. For all the stable geometries obtained from the vibrational frequency analysis, we additionally computed their optical absorption spectra using the time-dependent density functional theory (TDDFT) approach, at the the B3LYP/6-31G{*} level of theory. Our calculated absorption spectra could be probed in future experiments on these clusters.
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