Ab initio studies of the electronic structure of l-cysteine adsorbed on Ag(111)

Autores
Luque, Noelia Beatriz; Velez, Patricio; Pötting, K.; Santos, Elizabeth del Carmen
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have performed ab initio calculations for the adsorption of l-cysteine on Ag(111) using density functional theory. We have focused on two possible adsorbed species: the l-cysteine radical (•S-CH 2-CH-NH 2-COOH) adsorbed almost flat at a bridge site, slightly displaced toward an fcc location, and the zwitterionic radical Z-cysteine (•S-CH 2-CH-NH 3 +-COO -) adsorbed at a bridge site, shifted to a hcp site forming a (4 × 4) unit cell (θ = 0.06) and a (√3 × √3) R 30° unit cell (θ = 0.33), respectively. Special attention has been paid to the electronic structure of the system. The adsorbate-silver bond formation has been exhaustively investigated by analyzing the density of states projected onto the different atoms of the molecule, and by charge density difference calculations. A complicated interplay between sp and d states of silver in the formation of bonds between the adsorbates and the surface has been found. The role of the carboxyl group in the interaction with the surface has been also analyzed. © 2012 American Chemical Society.
Fil: Luque, Noelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Ulm University; Alemania
Fil: Velez, Patricio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Departamento de Matemáticas; Argentina
Fil: Pötting, K.. Ulm University; Alemania
Fil: Santos, Elizabeth del Carmen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Ulm University; Alemania
Materia
Charge Density Difference
Density Functional Theory
L-Cysteine
Adsorption
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:11336/61771
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/61771
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Ab initio studies of the electronic structure of l-cysteine adsorbed on Ag(111)Luque, Noelia BeatrizVelez, PatricioPötting, K.Santos, Elizabeth del CarmenCharge Density DifferenceDensity Functional TheoryL-CysteineAdsorptionhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We have performed ab initio calculations for the adsorption of l-cysteine on Ag(111) using density functional theory. We have focused on two possible adsorbed species: the l-cysteine radical (•S-CH 2-CH-NH 2-COOH) adsorbed almost flat at a bridge site, slightly displaced toward an fcc location, and the zwitterionic radical Z-cysteine (•S-CH 2-CH-NH 3 +-COO -) adsorbed at a bridge site, shifted to a hcp site forming a (4 × 4) unit cell (θ = 0.06) and a (√3 × √3) R 30° unit cell (θ = 0.33), respectively. Special attention has been paid to the electronic structure of the system. The adsorbate-silver bond formation has been exhaustively investigated by analyzing the density of states projected onto the different atoms of the molecule, and by charge density difference calculations. A complicated interplay between sp and d states of silver in the formation of bonds between the adsorbates and the surface has been found. The role of the carboxyl group in the interaction with the surface has been also analyzed. © 2012 American Chemical Society.Fil: Luque, Noelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Ulm University; AlemaniaFil: Velez, Patricio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Departamento de Matemáticas; ArgentinaFil: Pötting, K.. Ulm University; AlemaniaFil: Santos, Elizabeth del Carmen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Ulm University; AlemaniaAmerican Chemical Society2012-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/61771Luque, Noelia Beatriz; Velez, Patricio; Pötting, K.; Santos, Elizabeth del Carmen; Ab initio studies of the electronic structure of l-cysteine adsorbed on Ag(111); American Chemical Society; Langmuir; 28; 21; 5-2012; 8084-80990743-7463CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/la301107kinfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/la301107kinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:37:27Zoai:ri.conicet.gov.ar:11336/61771instacron: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:34982025-10-22 11:37:27.89CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ab initio studies of the electronic structure of l-cysteine adsorbed on Ag(111)
title Ab initio studies of the electronic structure of l-cysteine adsorbed on Ag(111)
spellingShingle Ab initio studies of the electronic structure of l-cysteine adsorbed on Ag(111)
Luque, Noelia Beatriz
Charge Density Difference
Density Functional Theory
L-Cysteine
Adsorption
title_short Ab initio studies of the electronic structure of l-cysteine adsorbed on Ag(111)
title_full Ab initio studies of the electronic structure of l-cysteine adsorbed on Ag(111)
title_fullStr Ab initio studies of the electronic structure of l-cysteine adsorbed on Ag(111)
title_full_unstemmed Ab initio studies of the electronic structure of l-cysteine adsorbed on Ag(111)
title_sort Ab initio studies of the electronic structure of l-cysteine adsorbed on Ag(111)
dc.creator.none.fl_str_mv Luque, Noelia Beatriz
Velez, Patricio
Pötting, K.
Santos, Elizabeth del Carmen
author Luque, Noelia Beatriz
author_facet Luque, Noelia Beatriz
Velez, Patricio
Pötting, K.
Santos, Elizabeth del Carmen
author_role author
author2 Velez, Patricio
Pötting, K.
Santos, Elizabeth del Carmen
author2_role author
author
author
dc.subject.none.fl_str_mv Charge Density Difference
Density Functional Theory
L-Cysteine
Adsorption
topic Charge Density Difference
Density Functional Theory
L-Cysteine
Adsorption
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We have performed ab initio calculations for the adsorption of l-cysteine on Ag(111) using density functional theory. We have focused on two possible adsorbed species: the l-cysteine radical (•S-CH 2-CH-NH 2-COOH) adsorbed almost flat at a bridge site, slightly displaced toward an fcc location, and the zwitterionic radical Z-cysteine (•S-CH 2-CH-NH 3 +-COO -) adsorbed at a bridge site, shifted to a hcp site forming a (4 × 4) unit cell (θ = 0.06) and a (√3 × √3) R 30° unit cell (θ = 0.33), respectively. Special attention has been paid to the electronic structure of the system. The adsorbate-silver bond formation has been exhaustively investigated by analyzing the density of states projected onto the different atoms of the molecule, and by charge density difference calculations. A complicated interplay between sp and d states of silver in the formation of bonds between the adsorbates and the surface has been found. The role of the carboxyl group in the interaction with the surface has been also analyzed. © 2012 American Chemical Society.
Fil: Luque, Noelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Ulm University; Alemania
Fil: Velez, Patricio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas, Físicas y Naturales. Departamento de Matemáticas; Argentina
Fil: Pötting, K.. Ulm University; Alemania
Fil: Santos, Elizabeth del Carmen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Ulm University; Alemania
description We have performed ab initio calculations for the adsorption of l-cysteine on Ag(111) using density functional theory. We have focused on two possible adsorbed species: the l-cysteine radical (•S-CH 2-CH-NH 2-COOH) adsorbed almost flat at a bridge site, slightly displaced toward an fcc location, and the zwitterionic radical Z-cysteine (•S-CH 2-CH-NH 3 +-COO -) adsorbed at a bridge site, shifted to a hcp site forming a (4 × 4) unit cell (θ = 0.06) and a (√3 × √3) R 30° unit cell (θ = 0.33), respectively. Special attention has been paid to the electronic structure of the system. The adsorbate-silver bond formation has been exhaustively investigated by analyzing the density of states projected onto the different atoms of the molecule, and by charge density difference calculations. A complicated interplay between sp and d states of silver in the formation of bonds between the adsorbates and the surface has been found. The role of the carboxyl group in the interaction with the surface has been also analyzed. © 2012 American Chemical Society.
publishDate 2012
dc.date.none.fl_str_mv 2012-05
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/11336/61771
Luque, Noelia Beatriz; Velez, Patricio; Pötting, K.; Santos, Elizabeth del Carmen; Ab initio studies of the electronic structure of l-cysteine adsorbed on Ag(111); American Chemical Society; Langmuir; 28; 21; 5-2012; 8084-8099
0743-7463
CONICET Digital
CONICET
url http://hdl.handle.net/11336/61771
identifier_str_mv Luque, Noelia Beatriz; Velez, Patricio; Pötting, K.; Santos, Elizabeth del Carmen; Ab initio studies of the electronic structure of l-cysteine adsorbed on Ag(111); American Chemical Society; Langmuir; 28; 21; 5-2012; 8084-8099
0743-7463
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/la301107k
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/la301107k
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
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
_version_ 1846782023535951872
score 12.982451

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