Magnesium-based oxyfluoride superatoms: design, structure, and electronic properties

Celina Sikorska

Abstract

The ability of mixed ligands to form stable dinuclear and trinuclear magnesium-based superatoms has been investigated theoretically. The Mg2F5−2mOm and Mg3F7−2mOm systems (where m = 1−3) were found able to form stable and strongly bound anionic clusters, and those assumptions were validated by (i) the analysis of the geometrical stability; (ii) the estimated Gibbs free energies for the most probable disproportion paths these clusters might be vulnerable to (which allows examining their thermodynamic stabilities); (iii) the localization of the electron density; and (iv) the adiabatic electron affinity (AEA), vertical electron detachment energy (VDE), and adiabatic electron detachment energy (ADE) values calculated for the studied systems. It is demonstrated that the stability of the anionic daughters of these clusters increases with the number of electronegative ligands, and MgnF2n+1−2mOm − (n = 2, 3; m = 1−3) clusters are stable against electron emission. The largest electron binding energy was found for the Mg3F5O− anion (VDE = 6.826 eV). The strong VDE dependence on (i) the geometrical structure, (ii) the number of central atoms, (iii) ligand type, and (iv) bonding/antibonding character of the highest molecular orbital (HOMO) was also remarked upon and discussed.
Author Celina Sikorska (FCh / DTCh / LMM)
Celina Sikorska,,
- Laboratory of Molecular Modeling
Journal seriesJournal of Chemical Information and Modeling, ISSN 1549-9596, (A 40 pkt)
Issue year2019
Vol59
No5
Pages2175-2189
Publication size in sheets0.7
ASJC Classification3309 Library and Information Sciences; 1706 Computer Science Applications; 1500 General Chemical Engineering; 1600 General Chemistry
DOIDOI:10.1021/acs.jcim.9b00083
URL https://doi.org/10.1021/acs.jcim.9b00083
Languageen angielski
Score (nominal)40
ScoreMinisterial score = 40.0, 24-07-2019, ArticleFromJournal
Publication indicators Scopus SNIP (Source Normalised Impact per Paper): 2017 = 1.206; WoS Impact Factor: 2017 = 3.804 (2) - 2017=4.111 (5)
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