Mg3F7: A superhalogen with potential for new nanomaterials design

Celina Sikorska

Abstract

The 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.
Author Celina Sikorska (FCh / DTCh / LMM)
Celina Sikorska,,
- Laboratory of Molecular Modeling
Journal seriesInternational Journal of Quantum Chemistry, ISSN 0020-7608, (A 20 pkt)
Issue year2018
Vol118
No21
Pages1-15
Publication size in sheets0.7
Keywords in Englishmagnesium fluorides, polynuclear anions, spin density distribution, theoretical nanoscience, vertical electron detachment energy
DOIDOI:10.1002/qua.25728
URL https://doi.org/10.1002/qua.25728
Languageen angielski
Score (nominal)20
ScoreMinisterial score = 20.0, 11-11-2018, ArticleFromJournal
Ministerial score (2013-2016) = 20.0, 11-11-2018, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 2.92 (2) - 2016=1.569 (5)
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