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Updated: Feb 11, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Metal Cluster Electrides: A New Type of Molecular Electride with Delocalised Polyattractor Character
Ouissam El Bakouri1, Verònica Postils1, Marc Garcia-Borràs1,2
1Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, C/ Maria Aurèlia Capmany 69, 17003, Girona, Catalonia, Spain.
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 octahedral 4 A1g Li6+ and 5 A1g Be6 species 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.
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