How Many Electrons Does a Molecular Electride Hold?

Electrides are very peculiar ionic compounds where electrons occupy the anionic positions. In a crystal lattice, these isolated electrons often form channels or surfaces, furnishing electrides with many traits with promising technological applications. Despite their huge potential, thus far, only a...

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Autores: Sitkiewicz, Sebastian P., Ramos Cordoba, Eloy, Luis Luis, Josep Maria, Matito i Gras, Eduard
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2021
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/19774
Acceso en línea:http://hdl.handle.net/10256/19774
Access Level:acceso abierto
Palabra clave:Electrons
Electrones
Electrònica molecular
Molecular electronics
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spelling How Many Electrons Does a Molecular Electride Hold?Sitkiewicz, Sebastian P.Ramos Cordoba, EloyLuis Luis, Josep MariaMatito i Gras, EduardElectronsElectronesElectrònica molecularMolecular electronicsElectrides are very peculiar ionic compounds where electrons occupy the anionic positions. In a crystal lattice, these isolated electrons often form channels or surfaces, furnishing electrides with many traits with promising technological applications. Despite their huge potential, thus far, only a few stable electrides have been produced because of the intricate synthesis they entail. Due to the difficulty in assessing the presence of isolated electrons, the characterization of electrides also poses some serious challenges. In fact, their properties are expected to depend on the arrangement of these electrons in the molecule. Among the criteria that we can use to characterize electrides, the presence of a non-nuclear attractor (NNA) of the electron density is both the rarest and the most salient feature. Therefore, a correct description of the NNA is crucial to determine the properties of electrides. In this paper, we analyze the NNA and the surrounding region of nine molecular electrides to determine the number of isolated electrons held in the electride. We have seen that the correct description of a molecular electride hinges on the electronic structure method employed for the analyses. In particular, one should employ a basis set with sufficient flexibility to describe the region close to the NNA and a density functional approximation that does not suffer from large delocalization errors. Finally, we have classified these nine molecular electrides according to the most likely number of electrons that we can find in the NNA. We believe this classification highlights the strength of the electride character and will prove useful in designing new electridesThis work has been supported by grants from the Spanish government MICINN (PGC2018-098212−B-C21, PGC2018-098212−B-C22, CTQ2016-80375-P, and EUR2019-103825), Generalitat de Catalunya (2017SGR39), Diputación Foral de Gipuzkoa (2019-CIEN-000092-01). and Gobierno Vasco-Eusko Jaurlaritza (IT1254-19, PRE_2020_2_0015 and PIBA19-0004). E.R.- C. acknowledges funding from the Juan de la Cierva Program IJCI-2017-34658. We are also grateful for the computational time from the Consorci de Serveis Universitaris de Catalunya (CSUC), DIPC, and the SGI/IZO-SGIker UPV/EHUAmerican Chemical Society (ACS)info2021info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionpeer-reviewed17 p.application/pdfhttp://hdl.handle.net/10256/19774http://hdl.handle.net/10256/19774© Journal of Physical Chemistry A, 2021, vol. 125, núm. 22, p. 4819-4835Articles publicats (D-Q)Sitkiewicz, Sebastian P. Ramos Cordoba, Eloy Luis Luis, Josep Maria Matito i Gras, Eduard 2021 How Many Electrons Does a Molecular Electride Hold? Journal of Physical Chemistry A 125 22 4819 4835reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpca.1c02760info:eu-repo/semantics/altIdentifier/issn/1089-5639info:eu-repo/semantics/altIdentifier/eissn/1520-5215Tots els drets reservatsinfo:eu-repo/semantics/openAccessoai:recercat.cat:10256/197742026-05-29T05:05:01Z
dc.title.none.fl_str_mv How Many Electrons Does a Molecular Electride Hold?
title How Many Electrons Does a Molecular Electride Hold?
spellingShingle How Many Electrons Does a Molecular Electride Hold?
Sitkiewicz, Sebastian P.
Electrons
Electrones
Electrònica molecular
Molecular electronics
title_short How Many Electrons Does a Molecular Electride Hold?
title_full How Many Electrons Does a Molecular Electride Hold?
title_fullStr How Many Electrons Does a Molecular Electride Hold?
title_full_unstemmed How Many Electrons Does a Molecular Electride Hold?
title_sort How Many Electrons Does a Molecular Electride Hold?
dc.creator.none.fl_str_mv Sitkiewicz, Sebastian P.
Ramos Cordoba, Eloy
Luis Luis, Josep Maria
Matito i Gras, Eduard
author Sitkiewicz, Sebastian P.
author_facet Sitkiewicz, Sebastian P.
Ramos Cordoba, Eloy
Luis Luis, Josep Maria
Matito i Gras, Eduard
author_role author
author2 Ramos Cordoba, Eloy
Luis Luis, Josep Maria
Matito i Gras, Eduard
author2_role author
author
author
dc.subject.none.fl_str_mv Electrons
Electrones
Electrònica molecular
Molecular electronics
topic Electrons
Electrones
Electrònica molecular
Molecular electronics
description Electrides are very peculiar ionic compounds where electrons occupy the anionic positions. In a crystal lattice, these isolated electrons often form channels or surfaces, furnishing electrides with many traits with promising technological applications. Despite their huge potential, thus far, only a few stable electrides have been produced because of the intricate synthesis they entail. Due to the difficulty in assessing the presence of isolated electrons, the characterization of electrides also poses some serious challenges. In fact, their properties are expected to depend on the arrangement of these electrons in the molecule. Among the criteria that we can use to characterize electrides, the presence of a non-nuclear attractor (NNA) of the electron density is both the rarest and the most salient feature. Therefore, a correct description of the NNA is crucial to determine the properties of electrides. In this paper, we analyze the NNA and the surrounding region of nine molecular electrides to determine the number of isolated electrons held in the electride. We have seen that the correct description of a molecular electride hinges on the electronic structure method employed for the analyses. In particular, one should employ a basis set with sufficient flexibility to describe the region close to the NNA and a density functional approximation that does not suffer from large delocalization errors. Finally, we have classified these nine molecular electrides according to the most likely number of electrons that we can find in the NNA. We believe this classification highlights the strength of the electride character and will prove useful in designing new electrides
publishDate 2021
dc.date.none.fl_str_mv 2021
info
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
peer-reviewed
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/19774
http://hdl.handle.net/10256/19774
url http://hdl.handle.net/10256/19774
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpca.1c02760
info:eu-repo/semantics/altIdentifier/issn/1089-5639
info:eu-repo/semantics/altIdentifier/eissn/1520-5215
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 17 p.
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society (ACS)
publisher.none.fl_str_mv American Chemical Society (ACS)
dc.source.none.fl_str_mv © Journal of Physical Chemistry A, 2021, vol. 125, núm. 22, p. 4819-4835
Articles publicats (D-Q)
Sitkiewicz, Sebastian P. Ramos Cordoba, Eloy Luis Luis, Josep Maria Matito i Gras, Eduard 2021 How Many Electrons Does a Molecular Electride Hold? Journal of Physical Chemistry A 125 22 4819 4835
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812429

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