Interplay between Hydrogen Bonding and Molecule-Substrate Interactions in the Case of Terephthalic Acid Molecules on Cu(001) Surfaces

Autores
Fuhr, Javier Daniel; Carrera, Alvaro Daniel; Murillo Quiros, Natalia Maria; Cristina, Lucila Josefina; Cossaro, Albano; Verdini, Alberto; Floreano, Luca; Gayone, Julio Esteban; Ascolani, Hugo del Lujan
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption and self-assembling properties of terephthalic acid (TPA) molecules deposited on Cu(001) at room temperature have been systematically studied using both experimental and theoretical tools. The system forms two phases at room temperature, the metastable β-phase and the stable 3×3 one. In the case of the β phase, the low-energy electron diffraction and scanning-tunneling microscopy (STM) results indicate that the β phase has a (9 √ 2×2 √ 2)R45◦ unit cell with exactly the same molecular coverage as the 3×3 phase. In addition, the high-resolution X-ray photoelectron spectroscopy O1s spectra indicate that the irreversible β → 3 × 3 transition involves the following two processes: i) deprotonation of the complete carboxyl groups remaining in the metastable phase and ii) re-arrangement of the molecules into the 3×3 configuration. On the other hand, we explored possible molecular configurations for the β phase with different degree of deprotonation (including structures with Cu adatoms) by means of density functional theory calculations. Our theoretical results indicate the formation of strong bonds between the O atoms in carboxylates and the Cu atoms of the surface, which causes a bending of the molecules and a buckling of the first Cu layer. In the 3 × 3 phases, we show that the bending produces observable effects in the molecular STM images. We also observed that the strong interaction between the carboxylates and the Cu atoms at the step edges drives the reorientation of the surface steps along the < 100 > crystallographic directions.
Fil: Fuhr, Javier Daniel. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Carrera, Alvaro Daniel. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Murillo Quiros, Natalia Maria. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Cristina, Lucila Josefina. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Cossaro, Albano. Consiglio Nazionale delle Ricerche. Istituto Officina dei Materiali; Italia
Fil: Verdini, Alberto. Consiglio Nazionale delle Ricerche. Istituto Officina dei Materiali; Italia
Fil: Floreano, Luca. Consiglio Nazionale delle Ricerche. Istituto Officina dei Materiali; Italia
Fil: Gayone, Julio Esteban. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Ascolani, Hugo del Lujan. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Terephthalic acid
Cu(001)
Self-assembling
DFT
Scanning-tunneling microscopy
Xray photoelectron spectroscopy
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/11451
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/11451
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Interplay between Hydrogen Bonding and Molecule-Substrate Interactions in the Case of Terephthalic Acid Molecules on Cu(001) SurfacesFuhr, Javier DanielCarrera, Alvaro DanielMurillo Quiros, Natalia MariaCristina, Lucila JosefinaCossaro, AlbanoVerdini, AlbertoFloreano, LucaGayone, Julio EstebanAscolani, Hugo del LujanTerephthalic acidCu(001)Self-assemblingDFTScanning-tunneling microscopyXray photoelectron spectroscopyhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The adsorption and self-assembling properties of terephthalic acid (TPA) molecules deposited on Cu(001) at room temperature have been systematically studied using both experimental and theoretical tools. The system forms two phases at room temperature, the metastable β-phase and the stable 3×3 one. In the case of the β phase, the low-energy electron diffraction and scanning-tunneling microscopy (STM) results indicate that the β phase has a (9 √ 2×2 √ 2)R45◦ unit cell with exactly the same molecular coverage as the 3×3 phase. In addition, the high-resolution X-ray photoelectron spectroscopy O1s spectra indicate that the irreversible β → 3 × 3 transition involves the following two processes: i) deprotonation of the complete carboxyl groups remaining in the metastable phase and ii) re-arrangement of the molecules into the 3×3 configuration. On the other hand, we explored possible molecular configurations for the β phase with different degree of deprotonation (including structures with Cu adatoms) by means of density functional theory calculations. Our theoretical results indicate the formation of strong bonds between the O atoms in carboxylates and the Cu atoms of the surface, which causes a bending of the molecules and a buckling of the first Cu layer. In the 3 × 3 phases, we show that the bending produces observable effects in the molecular STM images. We also observed that the strong interaction between the carboxylates and the Cu atoms at the step edges drives the reorientation of the surface steps along the < 100 > crystallographic directions.Fil: Fuhr, Javier Daniel. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Carrera, Alvaro Daniel. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Murillo Quiros, Natalia Maria. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Cristina, Lucila Josefina. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Cossaro, Albano. Consiglio Nazionale delle Ricerche. Istituto Officina dei Materiali; ItaliaFil: Verdini, Alberto. Consiglio Nazionale delle Ricerche. Istituto Officina dei Materiali; ItaliaFil: Floreano, Luca. Consiglio Nazionale delle Ricerche. Istituto Officina dei Materiali; ItaliaFil: Gayone, Julio Esteban. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Ascolani, Hugo del Lujan. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaAmerican Chemical Society2012-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/11451Fuhr, Javier Daniel; Carrera, Alvaro Daniel; Murillo Quiros, Natalia Maria; Cristina, Lucila Josefina; Cossaro, Albano; et al.; Interplay between Hydrogen Bonding and Molecule-Substrate Interactions in the Case of Terephthalic Acid Molecules on Cu(001) Surfaces; American Chemical Society; Journal of Physical Chemistry C; 117; 3; 12-2012; 1287-12961932-7447enginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp305455vinfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp305455vinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:01:00Zoai:ri.conicet.gov.ar:11336/11451instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:01:01.098CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Interplay between Hydrogen Bonding and Molecule-Substrate Interactions in the Case of Terephthalic Acid Molecules on Cu(001) Surfaces
title Interplay between Hydrogen Bonding and Molecule-Substrate Interactions in the Case of Terephthalic Acid Molecules on Cu(001) Surfaces
spellingShingle Interplay between Hydrogen Bonding and Molecule-Substrate Interactions in the Case of Terephthalic Acid Molecules on Cu(001) Surfaces
Fuhr, Javier Daniel
Terephthalic acid
Cu(001)
Self-assembling
DFT
Scanning-tunneling microscopy
Xray photoelectron spectroscopy
title_short Interplay between Hydrogen Bonding and Molecule-Substrate Interactions in the Case of Terephthalic Acid Molecules on Cu(001) Surfaces
title_full Interplay between Hydrogen Bonding and Molecule-Substrate Interactions in the Case of Terephthalic Acid Molecules on Cu(001) Surfaces
title_fullStr Interplay between Hydrogen Bonding and Molecule-Substrate Interactions in the Case of Terephthalic Acid Molecules on Cu(001) Surfaces
title_full_unstemmed Interplay between Hydrogen Bonding and Molecule-Substrate Interactions in the Case of Terephthalic Acid Molecules on Cu(001) Surfaces
title_sort Interplay between Hydrogen Bonding and Molecule-Substrate Interactions in the Case of Terephthalic Acid Molecules on Cu(001) Surfaces
dc.creator.none.fl_str_mv Fuhr, Javier Daniel
Carrera, Alvaro Daniel
Murillo Quiros, Natalia Maria
Cristina, Lucila Josefina
Cossaro, Albano
Verdini, Alberto
Floreano, Luca
Gayone, Julio Esteban
Ascolani, Hugo del Lujan
author Fuhr, Javier Daniel
author_facet Fuhr, Javier Daniel
Carrera, Alvaro Daniel
Murillo Quiros, Natalia Maria
Cristina, Lucila Josefina
Cossaro, Albano
Verdini, Alberto
Floreano, Luca
Gayone, Julio Esteban
Ascolani, Hugo del Lujan
author_role author
author2 Carrera, Alvaro Daniel
Murillo Quiros, Natalia Maria
Cristina, Lucila Josefina
Cossaro, Albano
Verdini, Alberto
Floreano, Luca
Gayone, Julio Esteban
Ascolani, Hugo del Lujan
author2_role author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Terephthalic acid
Cu(001)
Self-assembling
DFT
Scanning-tunneling microscopy
Xray photoelectron spectroscopy
topic Terephthalic acid
Cu(001)
Self-assembling
DFT
Scanning-tunneling microscopy
Xray photoelectron spectroscopy
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The adsorption and self-assembling properties of terephthalic acid (TPA) molecules deposited on Cu(001) at room temperature have been systematically studied using both experimental and theoretical tools. The system forms two phases at room temperature, the metastable β-phase and the stable 3×3 one. In the case of the β phase, the low-energy electron diffraction and scanning-tunneling microscopy (STM) results indicate that the β phase has a (9 √ 2×2 √ 2)R45◦ unit cell with exactly the same molecular coverage as the 3×3 phase. In addition, the high-resolution X-ray photoelectron spectroscopy O1s spectra indicate that the irreversible β → 3 × 3 transition involves the following two processes: i) deprotonation of the complete carboxyl groups remaining in the metastable phase and ii) re-arrangement of the molecules into the 3×3 configuration. On the other hand, we explored possible molecular configurations for the β phase with different degree of deprotonation (including structures with Cu adatoms) by means of density functional theory calculations. Our theoretical results indicate the formation of strong bonds between the O atoms in carboxylates and the Cu atoms of the surface, which causes a bending of the molecules and a buckling of the first Cu layer. In the 3 × 3 phases, we show that the bending produces observable effects in the molecular STM images. We also observed that the strong interaction between the carboxylates and the Cu atoms at the step edges drives the reorientation of the surface steps along the < 100 > crystallographic directions.
Fil: Fuhr, Javier Daniel. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Carrera, Alvaro Daniel. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Murillo Quiros, Natalia Maria. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Cristina, Lucila Josefina. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Cossaro, Albano. Consiglio Nazionale delle Ricerche. Istituto Officina dei Materiali; Italia
Fil: Verdini, Alberto. Consiglio Nazionale delle Ricerche. Istituto Officina dei Materiali; Italia
Fil: Floreano, Luca. Consiglio Nazionale delle Ricerche. Istituto Officina dei Materiali; Italia
Fil: Gayone, Julio Esteban. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Ascolani, Hugo del Lujan. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description The adsorption and self-assembling properties of terephthalic acid (TPA) molecules deposited on Cu(001) at room temperature have been systematically studied using both experimental and theoretical tools. The system forms two phases at room temperature, the metastable β-phase and the stable 3×3 one. In the case of the β phase, the low-energy electron diffraction and scanning-tunneling microscopy (STM) results indicate that the β phase has a (9 √ 2×2 √ 2)R45◦ unit cell with exactly the same molecular coverage as the 3×3 phase. In addition, the high-resolution X-ray photoelectron spectroscopy O1s spectra indicate that the irreversible β → 3 × 3 transition involves the following two processes: i) deprotonation of the complete carboxyl groups remaining in the metastable phase and ii) re-arrangement of the molecules into the 3×3 configuration. On the other hand, we explored possible molecular configurations for the β phase with different degree of deprotonation (including structures with Cu adatoms) by means of density functional theory calculations. Our theoretical results indicate the formation of strong bonds between the O atoms in carboxylates and the Cu atoms of the surface, which causes a bending of the molecules and a buckling of the first Cu layer. In the 3 × 3 phases, we show that the bending produces observable effects in the molecular STM images. We also observed that the strong interaction between the carboxylates and the Cu atoms at the step edges drives the reorientation of the surface steps along the < 100 > crystallographic directions.
publishDate 2012
dc.date.none.fl_str_mv 2012-12
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/11451
Fuhr, Javier Daniel; Carrera, Alvaro Daniel; Murillo Quiros, Natalia Maria; Cristina, Lucila Josefina; Cossaro, Albano; et al.; Interplay between Hydrogen Bonding and Molecule-Substrate Interactions in the Case of Terephthalic Acid Molecules on Cu(001) Surfaces; American Chemical Society; Journal of Physical Chemistry C; 117; 3; 12-2012; 1287-1296
1932-7447
url http://hdl.handle.net/11336/11451
identifier_str_mv Fuhr, Javier Daniel; Carrera, Alvaro Daniel; Murillo Quiros, Natalia Maria; Cristina, Lucila Josefina; Cossaro, Albano; et al.; Interplay between Hydrogen Bonding and Molecule-Substrate Interactions in the Case of Terephthalic Acid Molecules on Cu(001) Surfaces; American Chemical Society; Journal of Physical Chemistry C; 117; 3; 12-2012; 1287-1296
1932-7447
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp305455v
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp305455v
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
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 reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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