Orientational order of phenyl rotors on triangular platforms on Ag and Au(111)

We investigated trioxatriangulenium functionalized with phenyl (phenyl-TOTA) on the (111) surfaces of Ag and Au using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). On Ag(111), the molecules form hexagonal arrays, and on Au(111), honeycomb patterns are also...

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Autores: Mortezapour, Behzad, Hamer, Sebastian, Herges, Rainer, Robles, Roberto, Berndt, Richard
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2025
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/411859
Acesso em linha:http://hdl.handle.net/10261/411859
Access Level:acceso abierto
Palavra-chave:Self-assembly
Scanning tunneling microscopy
van der Waals interaction
Trioxatriangulenium
Ag(111)
Dimerization
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spelling Orientational order of phenyl rotors on triangular platforms on Ag and Au(111)Mortezapour, BehzadHamer, SebastianHerges, RainerRobles, RobertoBerndt, RichardSelf-assemblyScanning tunneling microscopyvan der Waals interactionTrioxatrianguleniumAg(111)DimerizationWe investigated trioxatriangulenium functionalized with phenyl (phenyl-TOTA) on the (111) surfaces of Ag and Au using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). On Ag(111), the molecules form hexagonal arrays, and on Au(111), honeycomb patterns are also observed. The orientations of the phenyl moieties are resolved on both substrates. On Ag(111), the orientations are parallel within a row and they differ by approximately 60° between adjacent molecular rows, and STM images suggest dimerization of the molecules. DFT calculations for Ag(111) reveal that van der Waals interactions dominate this system. The optimized structure matches the experimental pattern, and the simulated STM images exhibit apparent dimerization. The dimerization results from an asymmetry of the phenyl wave function, which reflects intramolecular hydrogen bonding between the ligand and an oxygen atom within the triangulenium platform. The orientation of the phenyl moieties is explained by the interaction of each phenyl subunit with its triangulenium platform combined with the direct long-range interaction between phenyl moieties across molecules.R.R. is grateful for financial support from projects PID2021-127917NB-I00 funded by MCIN/AEI/10.13039/501100011033, from project IT-1527-22 funded by the Basque Government, and from project ESiM 101046364 funded by the European Union.Peer reviewedAgencia Estatal de Investigación (España)Ministerio de Ciencia, Innovación y Universidades (España)European CommissionEusko JaurlaritzaConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202520252025info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10261/411859reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-127917NB-I00Mortezapour, Behzad; Hamer, Sebastian; Herges, Rainer; Robles, Roberto; Berndt, Richard; 2025; Supplementary Information for Orientational order of phenyl rotors on triangular platforms on Ag and Au(111) [Dataset]; American Chemical Society; https://doi.org/10.1021/acsnano.5c14953https://doi.org/10.1021/acsnano.5c14953Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/4118592026-05-22T06:33:51Z
dc.title.none.fl_str_mv Orientational order of phenyl rotors on triangular platforms on Ag and Au(111)
title Orientational order of phenyl rotors on triangular platforms on Ag and Au(111)
spellingShingle Orientational order of phenyl rotors on triangular platforms on Ag and Au(111)
Mortezapour, Behzad
Self-assembly
Scanning tunneling microscopy
van der Waals interaction
Trioxatriangulenium
Ag(111)
Dimerization
title_short Orientational order of phenyl rotors on triangular platforms on Ag and Au(111)
title_full Orientational order of phenyl rotors on triangular platforms on Ag and Au(111)
title_fullStr Orientational order of phenyl rotors on triangular platforms on Ag and Au(111)
title_full_unstemmed Orientational order of phenyl rotors on triangular platforms on Ag and Au(111)
title_sort Orientational order of phenyl rotors on triangular platforms on Ag and Au(111)
dc.creator.none.fl_str_mv Mortezapour, Behzad
Hamer, Sebastian
Herges, Rainer
Robles, Roberto
Berndt, Richard
author Mortezapour, Behzad
author_facet Mortezapour, Behzad
Hamer, Sebastian
Herges, Rainer
Robles, Roberto
Berndt, Richard
author_role author
author2 Hamer, Sebastian
Herges, Rainer
Robles, Roberto
Berndt, Richard
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Agencia Estatal de Investigación (España)
Ministerio de Ciencia, Innovación y Universidades (España)
European Commission
Eusko Jaurlaritza
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Self-assembly
Scanning tunneling microscopy
van der Waals interaction
Trioxatriangulenium
Ag(111)
Dimerization
topic Self-assembly
Scanning tunneling microscopy
van der Waals interaction
Trioxatriangulenium
Ag(111)
Dimerization
description We investigated trioxatriangulenium functionalized with phenyl (phenyl-TOTA) on the (111) surfaces of Ag and Au using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). On Ag(111), the molecules form hexagonal arrays, and on Au(111), honeycomb patterns are also observed. The orientations of the phenyl moieties are resolved on both substrates. On Ag(111), the orientations are parallel within a row and they differ by approximately 60° between adjacent molecular rows, and STM images suggest dimerization of the molecules. DFT calculations for Ag(111) reveal that van der Waals interactions dominate this system. The optimized structure matches the experimental pattern, and the simulated STM images exhibit apparent dimerization. The dimerization results from an asymmetry of the phenyl wave function, which reflects intramolecular hydrogen bonding between the ligand and an oxygen atom within the triangulenium platform. The orientation of the phenyl moieties is explained by the interaction of each phenyl subunit with its triangulenium platform combined with the direct long-range interaction between phenyl moieties across molecules.
publishDate 2025
dc.date.none.fl_str_mv 2025
2025
2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/411859
url http://hdl.handle.net/10261/411859
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-127917NB-I00
Mortezapour, Behzad; Hamer, Sebastian; Herges, Rainer; Robles, Roberto; Berndt, Richard; 2025; Supplementary Information for Orientational order of phenyl rotors on triangular platforms on Ag and Au(111) [Dataset]; American Chemical Society; https://doi.org/10.1021/acsnano.5c14953
https://doi.org/10.1021/acsnano.5c14953
Sí
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.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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