DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects

Autores
Simonetti, Sandra Isabel; Juan, Alfredo; Brizuela, Graciela Petra; Ulacco, Sandra Beatriz
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Unsaturated fatty acids have great interest by their activities as industrial materials in novel applications. In the present work, the cis-3-hexenoic acid (HA) adsorbed on the Ni(111) surface was studied by first-principles calculations using the Vienna Ab Initio Simulation Package (VASP). The most stable location for HA is presented on top site of Ni(111), although the energies are very similar for all the adsorption sites. The surface-molecule interaction takes place between the carboxyl group of HA and surrounding Ni atoms. The adsorption is weak and consequently the metal-molecule length is enhanced. The carboxyl group is elongated and weakened after adsorption giving rise to a shift in stretching frequencies. There are notable changes on the magnetic moments values of Ni surface atoms neighboring to the molecule that mainly induced magnetic moments on O and H atoms. Noticeable charge transfer occurs in 3d 4s, p Ni orbitals and 2s C, 2s p O, 1s H orbitals of carboxyl group. The surface presents positive work function changes after adsorption as a consequence of an electron back-donation. During interaction, the significance of the magnetic effects over the structural effects is evidenced. This sets the stage for a future adsorption process improvement based on the modification of the surface magnetic properties.
Fil: Simonetti, Sandra Isabel. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Juan, Alfredo. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Brizuela, Graciela Petra. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Ulacco, Sandra Beatriz. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina
Materia
NICKEL
ORGANIC ACID
ADSORPTION
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/64661
Acceder
id CONICETDig_f60869ada3afc39043f7556f1e559d9c
oai_identifier_str oai:ri.conicet.gov.ar:11336/64661
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling DFT Study of a Novel Organic Film: The Structural versus Magnetic EffectsSimonetti, Sandra IsabelJuan, AlfredoBrizuela, Graciela PetraUlacco, Sandra BeatrizNICKELORGANIC ACIDADSORPTIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Unsaturated fatty acids have great interest by their activities as industrial materials in novel applications. In the present work, the cis-3-hexenoic acid (HA) adsorbed on the Ni(111) surface was studied by first-principles calculations using the Vienna Ab Initio Simulation Package (VASP). The most stable location for HA is presented on top site of Ni(111), although the energies are very similar for all the adsorption sites. The surface-molecule interaction takes place between the carboxyl group of HA and surrounding Ni atoms. The adsorption is weak and consequently the metal-molecule length is enhanced. The carboxyl group is elongated and weakened after adsorption giving rise to a shift in stretching frequencies. There are notable changes on the magnetic moments values of Ni surface atoms neighboring to the molecule that mainly induced magnetic moments on O and H atoms. Noticeable charge transfer occurs in 3d 4s, p Ni orbitals and 2s C, 2s p O, 1s H orbitals of carboxyl group. The surface presents positive work function changes after adsorption as a consequence of an electron back-donation. During interaction, the significance of the magnetic effects over the structural effects is evidenced. This sets the stage for a future adsorption process improvement based on the modification of the surface magnetic properties.Fil: Simonetti, Sandra Isabel. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Juan, Alfredo. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Brizuela, Graciela Petra. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Ulacco, Sandra Beatriz. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; ArgentinaHindawi Publishing Corporation2015-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/64661Simonetti, Sandra Isabel; Juan, Alfredo; Brizuela, Graciela Petra; Ulacco, Sandra Beatriz; DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects; Hindawi Publishing Corporation; Advances in Physical Chemistry; 2015; 11-2015; 1-71687-79851687-7993CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.hindawi.com/journals/apc/2015/597584/info:eu-repo/semantics/altIdentifier/doi/10.1155/2015/597584info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:03:28Zoai:ri.conicet.gov.ar:11336/64661instacron: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 10:03:28.335CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects
title DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects
spellingShingle DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects
Simonetti, Sandra Isabel
NICKEL
ORGANIC ACID
ADSORPTION
title_short DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects
title_full DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects
title_fullStr DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects
title_full_unstemmed DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects
title_sort DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects
dc.creator.none.fl_str_mv Simonetti, Sandra Isabel
Juan, Alfredo
Brizuela, Graciela Petra
Ulacco, Sandra Beatriz
author Simonetti, Sandra Isabel
author_facet Simonetti, Sandra Isabel
Juan, Alfredo
Brizuela, Graciela Petra
Ulacco, Sandra Beatriz
author_role author
author2 Juan, Alfredo
Brizuela, Graciela Petra
Ulacco, Sandra Beatriz
author2_role author
author
author
dc.subject.none.fl_str_mv NICKEL
ORGANIC ACID
ADSORPTION
topic NICKEL
ORGANIC ACID
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 Unsaturated fatty acids have great interest by their activities as industrial materials in novel applications. In the present work, the cis-3-hexenoic acid (HA) adsorbed on the Ni(111) surface was studied by first-principles calculations using the Vienna Ab Initio Simulation Package (VASP). The most stable location for HA is presented on top site of Ni(111), although the energies are very similar for all the adsorption sites. The surface-molecule interaction takes place between the carboxyl group of HA and surrounding Ni atoms. The adsorption is weak and consequently the metal-molecule length is enhanced. The carboxyl group is elongated and weakened after adsorption giving rise to a shift in stretching frequencies. There are notable changes on the magnetic moments values of Ni surface atoms neighboring to the molecule that mainly induced magnetic moments on O and H atoms. Noticeable charge transfer occurs in 3d 4s, p Ni orbitals and 2s C, 2s p O, 1s H orbitals of carboxyl group. The surface presents positive work function changes after adsorption as a consequence of an electron back-donation. During interaction, the significance of the magnetic effects over the structural effects is evidenced. This sets the stage for a future adsorption process improvement based on the modification of the surface magnetic properties.
Fil: Simonetti, Sandra Isabel. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Juan, Alfredo. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Brizuela, Graciela Petra. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Ulacco, Sandra Beatriz. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina
description Unsaturated fatty acids have great interest by their activities as industrial materials in novel applications. In the present work, the cis-3-hexenoic acid (HA) adsorbed on the Ni(111) surface was studied by first-principles calculations using the Vienna Ab Initio Simulation Package (VASP). The most stable location for HA is presented on top site of Ni(111), although the energies are very similar for all the adsorption sites. The surface-molecule interaction takes place between the carboxyl group of HA and surrounding Ni atoms. The adsorption is weak and consequently the metal-molecule length is enhanced. The carboxyl group is elongated and weakened after adsorption giving rise to a shift in stretching frequencies. There are notable changes on the magnetic moments values of Ni surface atoms neighboring to the molecule that mainly induced magnetic moments on O and H atoms. Noticeable charge transfer occurs in 3d 4s, p Ni orbitals and 2s C, 2s p O, 1s H orbitals of carboxyl group. The surface presents positive work function changes after adsorption as a consequence of an electron back-donation. During interaction, the significance of the magnetic effects over the structural effects is evidenced. This sets the stage for a future adsorption process improvement based on the modification of the surface magnetic properties.
publishDate 2015
dc.date.none.fl_str_mv 2015-11
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/11336/64661
Simonetti, Sandra Isabel; Juan, Alfredo; Brizuela, Graciela Petra; Ulacco, Sandra Beatriz; DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects; Hindawi Publishing Corporation; Advances in Physical Chemistry; 2015; 11-2015; 1-7
1687-7985
1687-7993
CONICET Digital
CONICET
url http://hdl.handle.net/11336/64661
identifier_str_mv Simonetti, Sandra Isabel; Juan, Alfredo; Brizuela, Graciela Petra; Ulacco, Sandra Beatriz; DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects; Hindawi Publishing Corporation; Advances in Physical Chemistry; 2015; 11-2015; 1-7
1687-7985
1687-7993
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.hindawi.com/journals/apc/2015/597584/
info:eu-repo/semantics/altIdentifier/doi/10.1155/2015/597584
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Hindawi Publishing Corporation
publisher.none.fl_str_mv Hindawi Publishing Corporation
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_ 1844613851422654464
score 13.070432

Publicaciones similares