Mg3F7: A superhalogen with potential for new nanomaterials design

Abstract The stability of the Mg 3 F 7 cluster and its ability to ionize nanoparticles has been investigated theoretically. At the CCSD(T) level of theory, the Mg 3 F 7 cluster has been confirmed to be superhalogen due to its high adiabatic electron affinity (7.9 eV). The corresponding daughter anionic species (Mg 3 F 7 − ) displays a highly symmetric (C 3v ) umbrella‐like structure and magic cluster stability. The extra electron of the Mg 3 F 7 − anion aggregates on the terminal fluorine ligands with non‐negligible distribution occurring on the bridging F units too. These two properties lower both the kinetic and potential energies of the extra electron respectively and thus lead to large electron binding energy. When interacting with the fullerene nanoparticle (C 60 ), the radical neutral Mg 3 F 7 superhalogen captures an electron and forms stable and strongly bound “binary salts” consisted of Mg 3 F 7 − anion and C 60 •+ radical cation. Thus, Mg 3 F 7 can be used as an effective oxidizing agent to construct new ionized nanomaterials.