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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/61771
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T10:07:30Zoai: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:34982025-09-29 10:07:31.108CONICET 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 |
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1844613936216801280 |
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13.070432 |