|Title||Metal Cluster Electrides: A New Type of Molecular Electride with Delocalised Polyattractor Character|
|Publication Type||Journal Article|
|Year of Publication||2018|
|Authors||Bakouri, OEl, Postils, V, Garcia-Borràs, M, Duran, M, Luis, JM, Calvello, S, Soncini, A, Matito, E, Feixas, F, Solà, M|
|Journal||Chemistry - A European Journal|
|Keywords||bond theory, density functional calculations, electrides, electronic structure, metalloaromaticity|
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.