How do defects in carbon nanostructures regulate the photoinduced electron transfer processes? The case of phenine nanotubes

Photoinduced electron transfer is studied in a series of inclusion complexes of structurally modified phenine nanotubes (pNT) with C70 using the TD DFT method. Analysis of electronic properties of the complexes shows that the electron transfer is infeasible in pNT_4d⊃C70 built on the tetrameric arra...

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Autores: Stasyuk, Anton J., Stasyuk, Olga A., Solà i Puig, Miquel, Voityuk, Alexander A.
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Recursos: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:10256/19772
Acesso em linha:http://hdl.handle.net/10256/19772
Access Level:acceso abierto
Palavra-chave:Transferència de càrrega
Nanotubs
Materials nanoestructurats
Charge transfer
Nanotubes
Nanostructured materials
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spelling How do defects in carbon nanostructures regulate the photoinduced electron transfer processes? The case of phenine nanotubesStasyuk, Anton J.Stasyuk, Olga A.Solà i Puig, MiquelVoityuk, Alexander A.Transferència de càrregaNanotubsMaterials nanoestructuratsCharge transferNanotubesNanostructured materialsPhotoinduced electron transfer is studied in a series of inclusion complexes of structurally modified phenine nanotubes (pNT) with C70 using the TD DFT method. Analysis of electronic properties of the complexes shows that the electron transfer is infeasible in pNT_4d⊃C70 built on the tetrameric array of [6]cyclo-meta-phenylene ([6]CMP) units. However, replacing one or more [6]CMP units with a coronene moiety enables electron transfer from pNT to C70. The generation of the charge separated states from the lowest locally excited states occurs on a sub-nanosecond time scale. Depending on the number of the [6]CMP units, the charge recombination rate changes in the range of five orders of magnitude from 1.8∙107 to 3.1∙102 s-1We are grateful for financial support from the Spanish MINECO (Network RED2018-102815-T, project CTQ2017‐85341‐P, and Juan de la Cierva contract IJC2019-039846-I to A.J.S. and FJCI‐2017‐32757 to O.A.S.) and the Catalan DIUE (2017SGR39). A.J.S. and M.S. are grateful for the computer resources at LaPalma (IAC) and the technical support provided by Canary Islands Institute of Astrophysics (RES-QSB2020-3-0020)Wiley-VCH VerlagAgencia Estatal de Investigación2021info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionpeer-reviewed9 p.application/pdfhttp://hdl.handle.net/10256/19772http://hdl.handle.net/10256/19772ChemPhysChem, 2021, vol. 22, núm. 12, p. 1178-1186Articles publicats (D-Q)Stasyuk, Anton J. Stasyuk, Olga A. Solà i Puig, Miquel Voityuk, Alexander A. 2021 How do defects in carbon nanostructures regulate the photoinduced electron transfer processes? The case of phenine nanotubes ChemPhysChem 22 12 1178 1186reponame: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/10.1002/cphc.202100285info:eu-repo/semantics/altIdentifier/issn/1439-4235info:eu-repo/semantics/altIdentifier/eissn/1439-7641info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-85341-PReconeixement-NoComercial-SenseObraDerivada 4.0 Internacionalhttp://creativecommons.org/licenses/by-nc-nd/4.0info:eu-repo/semantics/openAccessoai:recercat.cat:10256/197722026-05-29T05:05:01Z
dc.title.none.fl_str_mv How do defects in carbon nanostructures regulate the photoinduced electron transfer processes? The case of phenine nanotubes
title How do defects in carbon nanostructures regulate the photoinduced electron transfer processes? The case of phenine nanotubes
spellingShingle How do defects in carbon nanostructures regulate the photoinduced electron transfer processes? The case of phenine nanotubes
Stasyuk, Anton J.
Transferència de càrrega
Nanotubs
Materials nanoestructurats
Charge transfer
Nanotubes
Nanostructured materials
title_short How do defects in carbon nanostructures regulate the photoinduced electron transfer processes? The case of phenine nanotubes
title_full How do defects in carbon nanostructures regulate the photoinduced electron transfer processes? The case of phenine nanotubes
title_fullStr How do defects in carbon nanostructures regulate the photoinduced electron transfer processes? The case of phenine nanotubes
title_full_unstemmed How do defects in carbon nanostructures regulate the photoinduced electron transfer processes? The case of phenine nanotubes
title_sort How do defects in carbon nanostructures regulate the photoinduced electron transfer processes? The case of phenine nanotubes
dc.creator.none.fl_str_mv Stasyuk, Anton J.
Stasyuk, Olga A.
Solà i Puig, Miquel
Voityuk, Alexander A.
author Stasyuk, Anton J.
author_facet Stasyuk, Anton J.
Stasyuk, Olga A.
Solà i Puig, Miquel
Voityuk, Alexander A.
author_role author
author2 Stasyuk, Olga A.
Solà i Puig, Miquel
Voityuk, Alexander A.
author2_role author
author
author
dc.contributor.none.fl_str_mv Agencia Estatal de Investigación
dc.subject.none.fl_str_mv Transferència de càrrega
Nanotubs
Materials nanoestructurats
Charge transfer
Nanotubes
Nanostructured materials
topic Transferència de càrrega
Nanotubs
Materials nanoestructurats
Charge transfer
Nanotubes
Nanostructured materials
description Photoinduced electron transfer is studied in a series of inclusion complexes of structurally modified phenine nanotubes (pNT) with C70 using the TD DFT method. Analysis of electronic properties of the complexes shows that the electron transfer is infeasible in pNT_4d⊃C70 built on the tetrameric array of [6]cyclo-meta-phenylene ([6]CMP) units. However, replacing one or more [6]CMP units with a coronene moiety enables electron transfer from pNT to C70. The generation of the charge separated states from the lowest locally excited states occurs on a sub-nanosecond time scale. Depending on the number of the [6]CMP units, the charge recombination rate changes in the range of five orders of magnitude from 1.8∙107 to 3.1∙102 s-1
publishDate 2021
dc.date.none.fl_str_mv 2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
peer-reviewed
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/19772
http://hdl.handle.net/10256/19772
url http://hdl.handle.net/10256/19772
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/cphc.202100285
info:eu-repo/semantics/altIdentifier/issn/1439-4235
info:eu-repo/semantics/altIdentifier/eissn/1439-7641
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-85341-P
dc.rights.none.fl_str_mv Reconeixement-NoComercial-SenseObraDerivada 4.0 Internacional
http://creativecommons.org/licenses/by-nc-nd/4.0
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Reconeixement-NoComercial-SenseObraDerivada 4.0 Internacional
http://creativecommons.org/licenses/by-nc-nd/4.0
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 9 p.
application/pdf
dc.publisher.none.fl_str_mv Wiley-VCH Verlag
publisher.none.fl_str_mv Wiley-VCH Verlag
dc.source.none.fl_str_mv ChemPhysChem, 2021, vol. 22, núm. 12, p. 1178-1186
Articles publicats (D-Q)
Stasyuk, Anton J. Stasyuk, Olga A. Solà i Puig, Miquel Voityuk, Alexander A. 2021 How do defects in carbon nanostructures regulate the photoinduced electron transfer processes? The case of phenine nanotubes ChemPhysChem 22 12 1178 1186
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 15,811543

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