The conductance and thermopower behavior of pendent trans-coordinated Palladium(II) complexes in cingle-molecule junctions

The present work provides insight into the effect of connectivity within isomeric 1,2-bis(2-pyridylethynyl)benzene (bpb) palladium complexes on their electron transmission properties within gold|single-molecule|gold junctions. The ligands 2,2′-((4,5-bis(hexyloxy)-1,2-phenylene)bis(ethyne-2,1-diyl))b...

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Autores: Bastante, Pablo, Davidson, Ross J., Al Malki, Wafa, Salthouse, Rebecca J., Cea, Pilar, Martin, Santiago, Batsanov, Andrei S., Lambert, Colin J., Bryce, Martin R., Agrait, Nicolas
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2024
País:España
Institución:Universidad de Zaragoza
Repositorio:Zaguán. Repositorio Digital de la Universidad de Zaragoza
OAI Identifier:oai:zaguan.unizar.es:145089
Acceso en línea:http://zaguan.unizar.es/record/145089
Access Level:acceso abierto
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spelling The conductance and thermopower behavior of pendent trans-coordinated Palladium(II) complexes in cingle-molecule junctionsBastante, PabloDavidson, Ross J.Al Malki, WafaSalthouse, Rebecca J.Cea, PilarMartin, SantiagoBatsanov, Andrei S.Lambert, Colin J.Bryce, Martin R.Agrait, NicolasThe present work provides insight into the effect of connectivity within isomeric 1,2-bis(2-pyridylethynyl)benzene (bpb) palladium complexes on their electron transmission properties within gold|single-molecule|gold junctions. The ligands 2,2′-((4,5-bis(hexyloxy)-1,2-phenylene)bis(ethyne-2,1-diyl))bis(4-(methylthio)pyridine) (Lm) and 6,6′-((4,5-bis(hexyloxy)-1,2-phenylene)bis(ethyne-2,1-diyl))bis(3-(methylthio)pyridine) (Lp) were synthesized and coordinated with PdCl2 to give the trans-Pd(Lm or p)Cl2 complexes. X-ray photoelectron spectroscopy (XPS) measurements shed light on the contacting modes of the molecules in the junctions. A combination of scanning tunneling microscopy–break junction (STM–BJ) measurements and density functional theory (DFT) calculations demonstrate that the typical lower conductance of meta- compared with para-connected isomers in a molecular junction was suppressed upon metal coordination. Simultaneously there was a modest increase in both conductance and Seebeck coefficient due to the contraction of the HOMO–LUMO gap upon metal coordination. It is shown that the low Seebeck coefficient is primarily a consequence of how the resonances shift relative to the Fermi energy2024info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://zaguan.unizar.es/record/145089reponame:Zaguán. Repositorio Digital de la Universidad de Zaragozainstname:Universidad de ZaragozaInglésinfo:eu-repo/grantAgreement/ES/DGA/E31-23Rinfo:eu-repo/grantAgreement/EC/H2020/767187This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No H2020 767187-QuIETinfo:eu-repo/grantAgreement/ES/MDM/CEX2018-000805-Minfo:eu-repo/grantAgreement/ES/MICINN/PID2020-114882GB-I00info:eu-repo/grantAgreement/ES/MICINN/PID2022-141433OB-I00info:eu-repo/grantAgreement/ES/MICINN/PRE2019-091388info:eu-repo/grantAgreement/EUR/MICINN/TED2021-131318B-I00info:eu-repo/semantics/openAccessoai:zaguan.unizar.es:1450892026-05-29T13:59:51Z
dc.title.none.fl_str_mv The conductance and thermopower behavior of pendent trans-coordinated Palladium(II) complexes in cingle-molecule junctions
title The conductance and thermopower behavior of pendent trans-coordinated Palladium(II) complexes in cingle-molecule junctions
spellingShingle The conductance and thermopower behavior of pendent trans-coordinated Palladium(II) complexes in cingle-molecule junctions
Bastante, Pablo
title_short The conductance and thermopower behavior of pendent trans-coordinated Palladium(II) complexes in cingle-molecule junctions
title_full The conductance and thermopower behavior of pendent trans-coordinated Palladium(II) complexes in cingle-molecule junctions
title_fullStr The conductance and thermopower behavior of pendent trans-coordinated Palladium(II) complexes in cingle-molecule junctions
title_full_unstemmed The conductance and thermopower behavior of pendent trans-coordinated Palladium(II) complexes in cingle-molecule junctions
title_sort The conductance and thermopower behavior of pendent trans-coordinated Palladium(II) complexes in cingle-molecule junctions
dc.creator.none.fl_str_mv Bastante, Pablo
Davidson, Ross J.
Al Malki, Wafa
Salthouse, Rebecca J.
Cea, Pilar
Martin, Santiago
Batsanov, Andrei S.
Lambert, Colin J.
Bryce, Martin R.
Agrait, Nicolas
author Bastante, Pablo
author_facet Bastante, Pablo
Davidson, Ross J.
Al Malki, Wafa
Salthouse, Rebecca J.
Cea, Pilar
Martin, Santiago
Batsanov, Andrei S.
Lambert, Colin J.
Bryce, Martin R.
Agrait, Nicolas
author_role author
author2 Davidson, Ross J.
Al Malki, Wafa
Salthouse, Rebecca J.
Cea, Pilar
Martin, Santiago
Batsanov, Andrei S.
Lambert, Colin J.
Bryce, Martin R.
Agrait, Nicolas
author2_role author
author
author
author
author
author
author
author
author
description The present work provides insight into the effect of connectivity within isomeric 1,2-bis(2-pyridylethynyl)benzene (bpb) palladium complexes on their electron transmission properties within gold|single-molecule|gold junctions. The ligands 2,2′-((4,5-bis(hexyloxy)-1,2-phenylene)bis(ethyne-2,1-diyl))bis(4-(methylthio)pyridine) (Lm) and 6,6′-((4,5-bis(hexyloxy)-1,2-phenylene)bis(ethyne-2,1-diyl))bis(3-(methylthio)pyridine) (Lp) were synthesized and coordinated with PdCl2 to give the trans-Pd(Lm or p)Cl2 complexes. X-ray photoelectron spectroscopy (XPS) measurements shed light on the contacting modes of the molecules in the junctions. A combination of scanning tunneling microscopy–break junction (STM–BJ) measurements and density functional theory (DFT) calculations demonstrate that the typical lower conductance of meta- compared with para-connected isomers in a molecular junction was suppressed upon metal coordination. Simultaneously there was a modest increase in both conductance and Seebeck coefficient due to the contraction of the HOMO–LUMO gap upon metal coordination. It is shown that the low Seebeck coefficient is primarily a consequence of how the resonances shift relative to the Fermi energy
publishDate 2024
dc.date.none.fl_str_mv 2024
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://zaguan.unizar.es/record/145089
url http://zaguan.unizar.es/record/145089
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/grantAgreement/ES/DGA/E31-23R
info:eu-repo/grantAgreement/EC/H2020/767187
This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No H2020 767187-QuIET
info:eu-repo/grantAgreement/ES/MDM/CEX2018-000805-M
info:eu-repo/grantAgreement/ES/MICINN/PID2020-114882GB-I00
info:eu-repo/grantAgreement/ES/MICINN/PID2022-141433OB-I00
info:eu-repo/grantAgreement/ES/MICINN/PRE2019-091388
info:eu-repo/grantAgreement/EUR/MICINN/TED2021-131318B-I00
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv
publisher.none.fl_str_mv
dc.source.none.fl_str_mv reponame:Zaguán. Repositorio Digital de la Universidad de Zaragoza
instname:Universidad de Zaragoza
instname_str Universidad de Zaragoza
reponame_str Zaguán. Repositorio Digital de la Universidad de Zaragoza
collection Zaguán. Repositorio Digital de la Universidad de Zaragoza
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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