On structure and hyperhalogen properties of hetero-binuclear superatoms MM′(BO2)n− (M = Na, mg; M′ = Mg, al; n = 4–6)

Abstract

A series of hetero-binuclear superatom motifs, namely MM′(BO2)n− (M = Na, Mg; M′ = Mg, Al; n = 4–6) have been characterized by using density functional theory calculations. It is found that the preferential coordination number is four for central Mg and Al atoms. The dissociation energies of all the low-lying MM′(BO2)n− isomers are positive, showing their thermodynamic stability against fragmentation. The hyperhalogen identity of the MM′(BO2)n− anions can be verified by their vertical electron detachment energies (6.629–9.267 eV), which are much larger than that of their superhalogen ligand BO2−. Besides, these anions are superior to their mononuclear counterparts in terms of vertical electron detachment energies (VDE). Hence, the transition from mononuclear to binuclear hyperhalogen is a promising way to develop stronger oxidizing agents.