Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character
dc.contributor.author
dc.date.accessioned
2018-09-17T10:47:05Z
dc.date.available
2021-04-07T08:03:00Z
dc.date.issued
2018-07-11
dc.identifier.issn
0947-6539
dc.identifier.uri
dc.description.abstract
Electrides are ionic substances that present isolated electrons. These confined electrons are topologically characterised by a quasiatom, i.e. a non-nuclear attractor (NNA) of the electron density. The electronic structure of octahedral 4A1g Li6+ and 5A1g Be6 species shows that these species have a large number of NNAs. These NNAs present highly delocalised electron densities and, as a result, the chemical bonding pattern of these systems reminds that of the solid metals where metal cations are surrounded by a 'sea' of delocalised valence electrons. We propose the term metal cluster electrides to refer to this new type 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
dc.format.extent
7 p.
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application/pdf
dc.language.iso
eng
dc.publisher
Wiley
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Versió postprint del document publicat a: https://doi.org/10.1002/chem.201800878
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© Chemistry-A European Journal, 2018, vol. 24, núm. 39, p. 9853-9859
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Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.source
El Bakouri, Ouissam Postils, Verònica Garcia Borràs, Marc Duran i Portas, Miquel Luis Luis, Josep Maria Calvello, Simone Soncini, Alessandro Matito i Gras, Eduard Feixas Geronès, Ferran Solà i Puig, Miquel 2018 Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character Chemistry-A European Journal 24 9853 9859
dc.subject
dc.title
Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.embargo.terms
2019-07-11T00:00:00Z
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2019-04-17
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
028429
dc.type.peerreviewed
peer-reviewed
dc.identifier.eissn
1521-3765