A detailed comprehensive theoretical study on the structures, electronic and spectroscopic properties of GeMg_n⁺ (n = 2–12) clusters has been reported through CALYPSO program together with density functional theory (DFT). It is shown that the geometrical growth patterns of the ground state GeMg_n⁺ clusters are tetrahedral-based in the size range of n from 5 to 7 and tent-based geometry at n = 8–12. GeMg₈⁺ is found to has robust local stability and thus can be identified as a magic cluster. Charge transfer analysis indicates that germanium atoms are electron receivers in all clusters, while magnesium atoms are electron donors. Finally, the GeMg₈⁺ has been further studied, including the relationship between its chemical bond properties and stability, infrared and Raman spectra.

已经通过CALYPSO程序和密度泛函理论（DFT）对GeMg _n ⁺（n = 2-12）团簇的结构，电子和光谱性质进行了详细的综合理论研究。结果表明，基态GeMg _n ⁺团簇的几何生长模式在_n的范围（从5到7）中是基于四面体的，在n = 8-12时是基于帐篷的几何体的。发现GeMg ₈ ⁺具有强大的局部稳定性，因此可以确定为魔术团簇。电荷转移分析表明，锗原子是所有簇中的电子受体，而镁原子是电子供​​体。最后，GeMg ₈ ⁺ 已经对其进行了进一步的研究，包括其化学键性质与稳定性，红外光谱和拉曼光谱之间的关系。