Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems

The Strongly-Constrained and Appropriately Normed (SCAN) functional has been tested towards the calculation of spin-state energy differences in a dataset of 20 spin-crossover (SCO) systems, ranging from d4 to d7. The results shown that SCAN functional is able to correctly predict the low-spin state...

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Detalles Bibliográficos
Autores: Cirera Fernández, Jordi, Ruiz Sabín, Eliseo
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2020
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:2445/185027
Acceso en línea:https://hdl.handle.net/2445/185027
Access Level:acceso abierto
Palabra clave:Col·loides
Molècules
Energia
Colloids
Molecules
Energy
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spelling Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover SystemsCirera Fernández, JordiRuiz Sabín, EliseoCol·loidesMolèculesEnergiaColloidsMoleculesEnergyThe Strongly-Constrained and Appropriately Normed (SCAN) functional has been tested towards the calculation of spin-state energy differences in a dataset of 20 spin-crossover (SCO) systems, ranging from d4 to d7. The results shown that SCAN functional is able to correctly predict the low-spin state as the ground state for all systems, and the energy window provided by the calculations falls in the approximately range of energies that will allow for SCO to occur. Moreover, because SCAN is a pure meta-GGA functional, one can use such method in periodic calculations, accounting for the effect of collective crystal vibrations and counterions in the thermochemistry of the spin-transition. Our results validate this functional as a potential method for in silico screening of new SCO systems at both, molecular and crystal packed levels.American Chemical Society2022202220202022info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion6 p.application/pdfhttps://hdl.handle.net/2445/185027Articles publicats en revistes (Química Inorgànica i Orgànica)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésVersió postprint del document publicat a: https://doi.org/10.1021/acs.jpca.0c03758Journal of Physical Chemistry A, 2020, vol. 124, p. 5053-5058https://doi.org/10.1021/acs.jpca.0c03758(c) American Chemical Society , 2020info:eu-repo/semantics/openAccessoai:recercat.cat:2445/1850272026-05-29T05:05:01Z
dc.title.none.fl_str_mv Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems
title Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems
spellingShingle Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems
Cirera Fernández, Jordi
Col·loides
Molècules
Energia
Colloids
Molecules
Energy
title_short Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems
title_full Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems
title_fullStr Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems
title_full_unstemmed Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems
title_sort Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems
dc.creator.none.fl_str_mv Cirera Fernández, Jordi
Ruiz Sabín, Eliseo
author Cirera Fernández, Jordi
author_facet Cirera Fernández, Jordi
Ruiz Sabín, Eliseo
author_role author
author2 Ruiz Sabín, Eliseo
author2_role author
dc.subject.none.fl_str_mv Col·loides
Molècules
Energia
Colloids
Molecules
Energy
topic Col·loides
Molècules
Energia
Colloids
Molecules
Energy
description The Strongly-Constrained and Appropriately Normed (SCAN) functional has been tested towards the calculation of spin-state energy differences in a dataset of 20 spin-crossover (SCO) systems, ranging from d4 to d7. The results shown that SCAN functional is able to correctly predict the low-spin state as the ground state for all systems, and the energy window provided by the calculations falls in the approximately range of energies that will allow for SCO to occur. Moreover, because SCAN is a pure meta-GGA functional, one can use such method in periodic calculations, accounting for the effect of collective crystal vibrations and counterions in the thermochemistry of the spin-transition. Our results validate this functional as a potential method for in silico screening of new SCO systems at both, molecular and crystal packed levels.
publishDate 2020
dc.date.none.fl_str_mv 2020
2022
2022
2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/185027
url https://hdl.handle.net/2445/185027
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1021/acs.jpca.0c03758
Journal of Physical Chemistry A, 2020, vol. 124, p. 5053-5058
https://doi.org/10.1021/acs.jpca.0c03758
dc.rights.none.fl_str_mv (c) American Chemical Society , 2020
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Chemical Society , 2020
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 6 p.
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Química Inorgànica i Orgànica)
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 15,81155

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