全金属团簇XCu32-(X=Au,Ag,Cu)芳香性的理论研究

摘要

The optimized geometries, frequencies and electronic energies of all-metal dianionic clusters XCu2/3- (X=Au, Ag, Cu) anionic clusters were calculated at the B3LYP, HF and MP2 levels of theory. There were two kinds of stable structures for them. On the basis of these structures, we focused on computing two magnetic properties: magnetic susceptibility anisotropy (xanis) and nucleus-independent chemical shift(NICS). The computed results of xanis NICS showed that clusters XCu2/6-(X=Au, Ag, Cu) possessed the strong aromaticity. The detailed molecular analysis for the two isomers further revealed that the clusters XCu2/3-(X=Au, Ag, Cu) had multiple-fold aromaticity, σ、π and § molecular orbitals played very important roles in explaining the special stability of these all-metal clusters.%运用密度泛函理论(B3LYP)、从头算方法(HF,MP2)对3种新的二阶负离了全金属团簇XCu32-(X=Au,Ag,Cu)的稳定结构、振动频率与电子总能量(考虑了零点能ZPE)作了理论计算.在此基础上,对最稳定结的平面C2v结构的两种磁性质:各向异性磁化率(xanis)和核独产位移(NICS)进行了研究.计算结果表明,XCu32-团簇具有很强的芳香性.对它们的分子轨道分析表明,平面C2v结构的XCu32-团簇具有多重芳香性,σ、π和δ分子轨道对XCu32-团簇的芳香性都起着重要的作用.