Spatial and electronic structures of BeB8 and MgB8. How far the analogy goes?

Doping of boron clusters with Be and its heavier alkaline-earth congener, Mg usually leads to complexes of different geometry and electronic structure. In this work we showed that both neutral BeB 8 and MgB 8 exhibit a singlet ground state umbrella-like form. In addition, the stability, electronic structure, and aromaticity of the target molecules were compared. The magnetically induced current densities showed that BeB 8 and MgB 8 are double aromatic systems: π and σ electrons induce strong diatropic currents. The current densities induced in the studied complexes are of very similar intensity, but with a different spatial distribution. The found differences between the current density patterns in BeB 8 and MgB 8 arise from the very nature of the bonding interactions between the M atom and B 8 fragment, as demonstrated through the energy decomposition analysis (EDA).