{ "dc.contributor.author": "El Bakouri, Ouissam" , "dc.contributor.author": "Postils, Verònica" , "dc.contributor.author": "Garcia Borràs, Marc" , "dc.contributor.author": "Duran i Portas, Miquel" , "dc.contributor.author": "Luis Luis, Josep Maria" , "dc.contributor.author": "Calvello, Simone" , "dc.contributor.author": "Soncini, Alessandro" , "dc.contributor.author": "Matito i Gras, Eduard" , "dc.contributor.author": "Feixas Geronès, Ferran" , "dc.contributor.author": "Solà i Puig, Miquel" , "dc.date.accessioned": "2018-09-17T10:47:05Z" , "dc.date.available": "2018-09-17T10:47:05Z" , "dc.date.issued": "2018-07-11" , "dc.identifier.issn": "0947-6539 (versió paper)" , "dc.identifier.issn": "1521-3765 (versió electrònica)" , "dc.identifier.uri": "http://hdl.handle.net/10256/15813" , "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." , "dc.format.mimetype": "application/pdf" , "dc.language.iso": "eng" , "dc.publisher": "Wiley" , "dc.relation.isformatof": "Versió postprint del document publicat a: https://doi.org/10.1002/chem.201800878" , "dc.relation.ispartof": "© Chemistry-A European Journal, 2018, vol. 24, núm. 39, p. 9853-9859" , "dc.relation.ispartofseries": "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": "Enllaç, Teoria de l'" , "dc.subject": "Enllaços químics" , "dc.subject": "Chemical bonds" , "dc.subject": "Química quàntica" , "dc.subject": "Quantum chemistry" , "dc.subject": "Funcional de densitat, Teoria del" , "dc.subject": "Density functionals" , "dc.subject": "Electrons -- Distribució" , "dc.subject": "Electron distribution" , "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.lift": "2019-07-11T00:00:00Z" , "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": "https://doi.org/10.1002/chem.201800878" , "dc.identifier.idgrec": "028429" , "dc.type.peerreviewed": "peer-reviewed" }