Theoretical analysis of the characteristics of a BeMgCu4 cluster and its implications for CO2 activation†

Research into the structure and properties of heteronuclear alkaline earth metal clusters is far less enthusiastic than that for transition metals. Herein, we have modeled a fully exposed heteronuclear all-metallic cluster, C_4v-BeMgCu₄, using quantum chemical calculations. Wherein, the four copper atoms are laid on the equatorial plane for two different alkaline earth metals, Be and Mg. Octahedral C_4v-BeMgCu₄ is proven to be a thermodynamically and dynamically stable global minimum structure by various analysis strategies and it possesses naked anisotropic non-frustrated Lewis pairs. Simultaneously, the three different constituent metals, Be, Mg and Cu, all contribute to the multi-site synergistic activation of CO₂ and the Be–Cu–Cu face site enables the oriented adsorption of CO₂.