A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters

Autores
Vicente, José Luis; Mola, Eduardo Elías; Appignanessi, G.; Zubimendi, J. L.; Vázquez, L.; Salvarezza, Roberto Carlos; Arvia, Alejandro Jorge
Año de publicación
1996
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A quantum chemistry study for possible sulfur adsorbate structures on the basal plane of graphite clusters has beenmade using the MNDO method. The potential energy curves showed the possible formation of S atoms, sulfur dimer and trimer adsorbates on top and bridge substrate positions, whereas neither sulfur atom, dimer, nor trimer adsorption binding to hollow position could be formed. Results gave support to a recently reported interpretation for sulfur atom adsorption on the basal plane of graphite based upon scanning tunneling microscopy data.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Ciencias Exactas
Química
Quantum chemistry
Sulfur adsorbate structures
Graphite clusters
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/118333
Acceder
id SEDICI_bbeb7b0a43728308ea1908cfd9337886
oai_identifier_str oai:sedici.unlp.edu.ar:10915/118333
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite ClustersVicente, José LuisMola, Eduardo ElíasAppignanessi, G.Zubimendi, J. L.Vázquez, L.Salvarezza, Roberto CarlosArvia, Alejandro JorgeCiencias ExactasQuímicaQuantum chemistrySulfur adsorbate structuresGraphite clustersA quantum chemistry study for possible sulfur adsorbate structures on the basal plane of graphite clusters has beenmade using the MNDO method. The potential energy curves showed the possible formation of S atoms, sulfur dimer and trimer adsorbates on top and bridge substrate positions, whereas neither sulfur atom, dimer, nor trimer adsorption binding to hollow position could be formed. Results gave support to a recently reported interpretation for sulfur atom adsorption on the basal plane of graphite based upon scanning tunneling microscopy data.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas1996info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf19-22http://sedici.unlp.edu.ar/handle/10915/118333enginfo:eu-repo/semantics/altIdentifier/issn/0743-7463info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-22T17:08:45Zoai:sedici.unlp.edu.ar:10915/118333Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:08:45.677SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters
title A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters
spellingShingle A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters
Vicente, José Luis
Ciencias Exactas
Química
Quantum chemistry
Sulfur adsorbate structures
Graphite clusters
title_short A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters
title_full A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters
title_fullStr A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters
title_full_unstemmed A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters
title_sort A Quantum Chemistry Approach to Possible Sulfur Adsorbate Structures on the Basal Plane of Graphite Clusters
dc.creator.none.fl_str_mv Vicente, José Luis
Mola, Eduardo Elías
Appignanessi, G.
Zubimendi, J. L.
Vázquez, L.
Salvarezza, Roberto Carlos
Arvia, Alejandro Jorge
author Vicente, José Luis
author_facet Vicente, José Luis
Mola, Eduardo Elías
Appignanessi, G.
Zubimendi, J. L.
Vázquez, L.
Salvarezza, Roberto Carlos
Arvia, Alejandro Jorge
author_role author
author2 Mola, Eduardo Elías
Appignanessi, G.
Zubimendi, J. L.
Vázquez, L.
Salvarezza, Roberto Carlos
Arvia, Alejandro Jorge
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
Quantum chemistry
Sulfur adsorbate structures
Graphite clusters
topic Ciencias Exactas
Química
Quantum chemistry
Sulfur adsorbate structures
Graphite clusters
dc.description.none.fl_txt_mv A quantum chemistry study for possible sulfur adsorbate structures on the basal plane of graphite clusters has beenmade using the MNDO method. The potential energy curves showed the possible formation of S atoms, sulfur dimer and trimer adsorbates on top and bridge substrate positions, whereas neither sulfur atom, dimer, nor trimer adsorption binding to hollow position could be formed. Results gave support to a recently reported interpretation for sulfur atom adsorption on the basal plane of graphite based upon scanning tunneling microscopy data.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description A quantum chemistry study for possible sulfur adsorbate structures on the basal plane of graphite clusters has beenmade using the MNDO method. The potential energy curves showed the possible formation of S atoms, sulfur dimer and trimer adsorbates on top and bridge substrate positions, whereas neither sulfur atom, dimer, nor trimer adsorption binding to hollow position could be formed. Results gave support to a recently reported interpretation for sulfur atom adsorption on the basal plane of graphite based upon scanning tunneling microscopy data.
publishDate 1996
dc.date.none.fl_str_mv 1996
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/118333
url http://sedici.unlp.edu.ar/handle/10915/118333
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0743-7463
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
19-22
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
_version_ 1846783406301511680
score 12.982451

Publicaciones similares