Decrypting the Structural, Electronic and Spectroscopic Properties of GeMgn+(n = 2–12) Clusters: A DFT Study

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. GeMg 8 + 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 GeMg 8 + has been further studied, including the relationship between its chemical bond properties and stability, infrared and Raman spectra.