College of Physical Science and Technology, Sichuan University, Chengdu 610064, China.
Dalton Trans. 2014 Apr 14;43(14):5574-9. doi: 10.1039/c3dt53097c. Epub 2014 Feb 19.
A high-stability icosahedral cluster (Ta12(2+)) with spherical aromaticity was found within a DFT framework. The spherical aromaticity of the icosahedral Ta12(2+) cluster was confirmed by a high symmetry, a short bond length, a high vibrational frequency, a large HOMO-LUMO gap and negative NICS(0) values. The icosahedral Ta12(2+) cluster is the first example of a bare metal cluster with a total of 58 valence electrons. The electron density topological analyses (QTAIM and ELF) indicate that three-center shared interactions exist in the icosahedral structure. The IR and absorption spectra were theoretically simulated as a convenient way to confirm the existence of the icosahedral structure in further experiments.
在 DFT 框架内发现了一种具有高稳定性的二十面体团簇（Ta12(2+）），具有球形芳香性。二十面体 Ta12(2+）团簇的球形芳香性通过高对称性、短键长、高振动频率、大 HOMO-LUMO 能隙和负 NICS(0) 值得到证实。二十面体 Ta12(2+）团簇是总共有 58 个价电子的第一个裸金属团簇的例子。电子密度拓扑分析（QTAIM 和 ELF）表明，在二十面体结构中存在三中心共享相互作用。IR 和吸收光谱的理论模拟是进一步实验中确认二十面体结构存在的一种便捷方式。
