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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Detalhes bibliográficos
Autores: Cirera Fernández, Jordi, Ruiz Sabín, Eliseo
Tipo de documento: artigo
Estado:Versión aceptada para publicación
Data de publicação:2020
País:España
Recursos:Universidad de Barcelona
Repositório:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/185027
Acesso em linha:https://hdl.handle.net/2445/185027
Access Level:Acceso aberto
Palavra-chave: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 Society2020info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://hdl.handle.net/2445/185027Articles publicats en revistes (Química Inorgànica i Orgànica)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésVersió 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:diposit.ub.edu:2445/1850272026-05-27T06:46:51Z
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
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 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:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.300719

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