将芳香性概念扩展到全金属团簇Be2-3，运用密度泛函理论（B3LYP ，B3PW91），从头算方法（M P2），对全金属团簇Be2-3，NaBe-3和 Na2 Be3的稳定结构、振动频率与电子总能量（考虑了零点能ZPE）作理论计算．计算的结果显示， NaBe-3和Na2 B2-3团簇中包含一个正三角形的阴离子Be2-3．并根据芳香性的平面、电子结构、核独立化位移（NICS）以及它们的分子轨道几个标准进行分析．分析的结果指出，2个离域化的π电子遵循4n＋2电子计算规则，并且呈现出π芳香性．%We extended the aromaticity concept to all-metallic anion Be2 -3 .The electronic structure of the Be2 -3 ,NaBe-3 and Na2 Be3 clusters was investigated at the B3LYP/6-311+G(d) ,MP2/6-311+G(d) and CCSD(T)/6-311+ G (d) level of theory .The computed results indicated that NaBe -3 and Na2 B2 -3 clusters contained an equilateral trigonal dianion interacting with Na atom .The aromatic character of these clusters had been analyzed based on planarity ,electronic stability ,nuclear independent chemical shift (NICS) values and their molecular orbitals pictures .The detailed Mos analysis further revealed that there were two delocalized πelectrons which adhered to the 4n+ 2 electron counting rule respectively and played an important role in rendering these species the aromaticity .
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