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Mg 3 F 7 : A superhalogen with potential for new nanomaterials design
Author(s) -
Sikorska Celina
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25728
Subject(s) - electron affinity (data page) , chemistry , nanomaterials , ionization energy , nanoparticle , ion , cluster (spacecraft) , ionization , binding energy , magic number (chemistry) , density functional theory , crystallography , computational chemistry , atomic physics , electronic structure , nanotechnology , molecule , materials science , physics , organic chemistry , computer science , programming language
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.