Abstract
AbstractThe stability of the Mg3F7 cluster and its ability to ionize nanoparticles has been investigated theoretically. At the CCSD(T) level of theory, the Mg3F7 cluster has been confirmed to be superhalogen due to its high adiabatic electron affinity (7.9 eV). The corresponding daughter anionic species (Mg3F7−) displays a highly symmetric (C3v) umbrella‐like structure and magic cluster stability. The extra electron of the Mg3F7− 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 (C60), the radical neutral Mg3F7 superhalogen captures an electron and forms stable and strongly bound “binary salts” consisted of Mg3F7− anion and C60•+ radical cation. Thus, Mg3F7 can be used as an effective oxidizing agent to construct new ionized nanomaterials.
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