TitleMetal Cluster Electrides: A New Type of Molecular Electride with Delocalised Polyattractor Character
Publication TypeJournal Article
Year of Publication2018
AuthorsBakouri, OEl, Postils, V, Garcia-Borràs, M, Duran, M, Luis, JM, Calvello, S, Soncini, A, Matito, E, Feixas, F, Solà, M
JournalChemistry - A European Journal
Volume24
Pagination9853–9859
Date Publishedjul
ISSN09476539
Keywordsbond theory, density functional calculations, electrides, electronic structure, metalloaromaticity
Abstract
Electrides are ionic substances containing isolated electrons. These confined electrons are topologically characterised by a quasi-atom, that is, a non-nuclear attractor (NNA) of the electron density. The electronic structure of the octahedral4A1gLi6+and5A1gBe6species shows that these species have a large number of NNAs. These NNAs have highly delocalised electron densities and, as a result, the chemical bonding pattern of these systems is reminiscent of that in solid metals, in which metal cations are surrounded by a “sea” of delocalised valence electrons. We propose the term metal cluster electrides to refer to this new class of compounds. In this study, we establish a computational protocol to identify, characterize, and design metal cluster electrides and we elucidate the intricate bonding patterns of this particular type of species.
URLhttp://doi.wiley.com/10.1002/chem.201800878
DOI10.1002/chem.201800878
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