Compressing the Channels in the Crystal Structure of Copper Squarate Metal-Organic Framework

11 pags., 8 figs., 1 tab.

Detalhes bibliográficos
Autores: Colmenero, Francisco, Lobato, A., Timón, Vicente
Tipo de documento: artigo
Data de publicação:2022
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositório:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/304267
Acesso em linha:http://hdl.handle.net/10261/304267
Access Level:Acceso aberto
Palavra-chave:Copper squarate
Metal organic frameworks
Crystal structure
Elasticity
Compressibility functions
Negative linear compressibility
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spelling Compressing the Channels in the Crystal Structure of Copper Squarate Metal-Organic FrameworkColmenero, FranciscoLobato, A.Timón, VicenteCopper squarateMetal organic frameworksCrystal structureElasticityCompressibility functionsNegative linear compressibility11 pags., 8 figs., 1 tab.The crystal structure of a copper squarate metal-organic framework is fully determined using first principles methods based in density functional theory. The compressibility of this material is studied by optimizing the structure under different isotropic pressures and uniaxial stresses directed along the direction of minimum compressibility, [1 0 0]. Under isotropic compression, channels become wider along [1 0 0], leading to negative linear compressibility, NLC. Under compression along [1 0 0], the unit-cell volume increases leading to negative volumetric compressibility.This work was financially supported by the Ministerio de Ciencia e Innovación (project PGC2018-094814-B-C21). V.T. was supported by the Ministry of Science, Innovation and Universities within the Project FIS2016-77726-C3-1-P.Molecular Diversity Preservation InternationalMinisterio de Ciencia e Innovación (España)Ministerio de Ciencia, Innovación y Universidades (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2023202320222023info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501http://hdl.handle.net/10261/304267reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-094814-B-C21info:eu-repo/grantAgreement/MICIU//FIS2016-77726-C3-1-Phttp://dx.doi.org/10.3390/solids3020026Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3042672026-05-22T06:33:51Z
dc.title.none.fl_str_mv Compressing the Channels in the Crystal Structure of Copper Squarate Metal-Organic Framework
title Compressing the Channels in the Crystal Structure of Copper Squarate Metal-Organic Framework
spellingShingle Compressing the Channels in the Crystal Structure of Copper Squarate Metal-Organic Framework
Colmenero, Francisco
Copper squarate
Metal organic frameworks
Crystal structure
Elasticity
Compressibility functions
Negative linear compressibility
title_short Compressing the Channels in the Crystal Structure of Copper Squarate Metal-Organic Framework
title_full Compressing the Channels in the Crystal Structure of Copper Squarate Metal-Organic Framework
title_fullStr Compressing the Channels in the Crystal Structure of Copper Squarate Metal-Organic Framework
title_full_unstemmed Compressing the Channels in the Crystal Structure of Copper Squarate Metal-Organic Framework
title_sort Compressing the Channels in the Crystal Structure of Copper Squarate Metal-Organic Framework
dc.creator.none.fl_str_mv Colmenero, Francisco
Lobato, A.
Timón, Vicente
author Colmenero, Francisco
author_facet Colmenero, Francisco
Lobato, A.
Timón, Vicente
author_role author
author2 Lobato, A.
Timón, Vicente
author2_role author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (España)
Ministerio de Ciencia, Innovación y Universidades (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Copper squarate
Metal organic frameworks
Crystal structure
Elasticity
Compressibility functions
Negative linear compressibility
topic Copper squarate
Metal organic frameworks
Crystal structure
Elasticity
Compressibility functions
Negative linear compressibility
description 11 pags., 8 figs., 1 tab.
publishDate 2022
dc.date.none.fl_str_mv 2022
2023
2023
2023
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/304267
url http://hdl.handle.net/10261/304267
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-094814-B-C21
info:eu-repo/grantAgreement/MICIU//FIS2016-77726-C3-1-P
http://dx.doi.org/10.3390/solids3020026
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Molecular Diversity Preservation International
publisher.none.fl_str_mv Molecular Diversity Preservation International
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.81155

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