School of Chemical and Material Science, Shanxi Normal University, Linfen 041004, China.
J Mol Model. 2013 Aug;19(8):3255-61. doi: 10.1007/s00894-013-1860-6. Epub 2013 May 7.
The geometries, stabilities, and electronic properties of ScBn (n = 1-12) clusters have been systematically investigated by using density functional theory B3LYP method and coupled-cluster theory CCSD(T) method. It is found that the ground state isomers of ScBn have planar or quasi-planar structure when n ≤ 6, which can be viewed as a B atom of the corresponding Bn+1 cluster is substituted by a Sc atom. From n ≥ 7, the ground state isomers favor nest-like structure, in which the Sc atom sits on a nest-like Bn cluster. The calculated second-order differences of energies manifest that the magic numbers of stability are n = 3, 7, 8, 9 and 11 for the ScB n clusters. Further analysis indicates that the ScB7 cluster with C 6v symmetry represents the outstanding stable ScBn cluster, as confirmed by its electronic structure and molecular orbitals.
采用密度泛函理论 B3LYP 方法和耦合簇理论 CCSD(T)方法系统地研究了 ScBn(n=1-12)团簇的几何形状、稳定性和电子性质。研究发现，当 n≤6 时，ScBn 的基态异构体具有平面或准平面结构，这可以看作是相应的 Bn+1 团簇中的一个 B 原子被 Sc 原子取代。当 n≥7 时，基态异构体倾向于巢状结构，其中 Sc 原子位于巢状 Bn 团簇上。计算得到的能量二阶差分表明，ScBn 团簇的稳定幻数为 n=3、7、8、9 和 11。进一步的分析表明，具有 C6v 对称性的 ScB7 团簇是具有突出稳定性的 ScBn 团簇，这一点通过其电子结构和分子轨道得到了证实。
