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本文用从头计算方法研究了含３２个顶点的硼烷及裸原子簇Ｂ３２与Ｃ２Ｂ３０的构型、稳定性及反应活性。Ｂ３２的优化计算结果表明，１２个５配位与２０个６配位两类硼原子不在同一球面时最稳定，而且所含两种Ｂ－Ｂ核间距离（Ｒ_（５６）Ｒ_（６６））的优化值验证了Ｌｉｐｓｃｏｍｂ的经验数值。Ｂ３２、Ｂ_（３２）Ｈ_（３２）~（２－）电子结构及原子布居的计算表明骨架成键轨道满足Ｗａｄｅ规则．相应的计算还表明，中性Ｂ_（３２）Ｈ_（３２）可能稳定存在，但构型的对称性将低于Ｉｋ对称，另外．对Ｃ２Ｂ３０结合能的计算及前线轨道性质的分析表明，Ｃ２Ｂ３０热稳定性较高，并且有较强的得电子反应活性。
In this paper, the configuration, stability and reactivity of B32 and C2B30 containing 32 vertices of borane and bare clusters are studied by ab initio method. The results of B32 optimization show that the two kinds of boron atoms of 12 5-coordination and 20 6-coordination are the most stable when they are not on the same sphere, and the distance between the two B-B nuclei (R_ (56) R_ (66)) The optimized values verify Lipscomb’s empirical values. The calculations of the electronic structure and atomic population of B32, B32, H32 (32) ~ (2-) show that the skeleton bonding trajectories satisfy the Wade rule. The corresponding calculation also shows that the neutral B_ (32) H_ (32) may exist stably, but the symmetry of the configuration will be lower than that of Ik. The calculation of the binding energy of C2B30 and the analysis of frontier orbital properties show that C2B30 has high thermal stability and strong electron reactivity.