Reactivity indexes for different geometries of palladium leads

Autores
Gómez Carrillo, Sandra Carolina; Ortega, J.; Bolcatto, Pablo Guillermo
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Electronic transport through metallic break junctions or molecules is clearly dependent not only on the electronic structure of the central nanodevice connecting the leads, but also the shape and crystalline orientation of the contacts which can define the possible conduction channels. In this work we examine different geometries of contacts of palladium characterizing them through global and local reactivity indexes as electrophilicity, chemical hardness and Fukui functions. In molecules, these indicators are essentially defined by the energies of the frontier molecular orbitals and in solids they are related with the local and partial density of states. We use for this purpose an ab-initio based code (FIREBALL), applied to plane contacts with (001) fcc faces and also pyramidal tips grown following a (001) and (111) packaging. The results allow us to have an insight about the chemical features of this type of nanojunctions.
Fil: Gómez Carrillo, Sandra Carolina. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Departamento de Física; Argentina
Fil: Ortega, J.. Universidad Autónoma de Madrid; España
Fil: Bolcatto, Pablo Guillermo. Universidad Nacional del Litoral; Argentina
Materia
Reactivity indexes
electrophilicity
Density Functional theory
contacts of palladium
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:11336/97617

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network_name_str CONICET Digital (CONICET)
spelling Reactivity indexes for different geometries of palladium leadsGómez Carrillo, Sandra CarolinaOrtega, J.Bolcatto, Pablo GuillermoReactivity indexeselectrophilicityDensity Functional theorycontacts of palladiumhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Electronic transport through metallic break junctions or molecules is clearly dependent not only on the electronic structure of the central nanodevice connecting the leads, but also the shape and crystalline orientation of the contacts which can define the possible conduction channels. In this work we examine different geometries of contacts of palladium characterizing them through global and local reactivity indexes as electrophilicity, chemical hardness and Fukui functions. In molecules, these indicators are essentially defined by the energies of the frontier molecular orbitals and in solids they are related with the local and partial density of states. We use for this purpose an ab-initio based code (FIREBALL), applied to plane contacts with (001) fcc faces and also pyramidal tips grown following a (001) and (111) packaging. The results allow us to have an insight about the chemical features of this type of nanojunctions.Fil: Gómez Carrillo, Sandra Carolina. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Departamento de Física; ArgentinaFil: Ortega, J.. Universidad Autónoma de Madrid; EspañaFil: Bolcatto, Pablo Guillermo. Universidad Nacional del Litoral; ArgentinaIOP Publishing Ltd2009-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/97617Gómez Carrillo, Sandra Carolina; Ortega, J.; Bolcatto, Pablo Guillermo; Reactivity indexes for different geometries of palladium leads; IOP Publishing Ltd; Journal of Physics: Conference Series; 167; 12-2009; 1-51742-6588CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.iopscience.iop.org/1742-6596/167/1/012062/info:eu-repo/semantics/altIdentifier/doi/10.1088/1742-6596/167/1/012062info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:39:40Zoai:ri.conicet.gov.ar:11336/97617instacron: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:34982025-10-15 15:39:41.039CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Reactivity indexes for different geometries of palladium leads
title Reactivity indexes for different geometries of palladium leads
spellingShingle Reactivity indexes for different geometries of palladium leads
Gómez Carrillo, Sandra Carolina
Reactivity indexes
electrophilicity
Density Functional theory
contacts of palladium
title_short Reactivity indexes for different geometries of palladium leads
title_full Reactivity indexes for different geometries of palladium leads
title_fullStr Reactivity indexes for different geometries of palladium leads
title_full_unstemmed Reactivity indexes for different geometries of palladium leads
title_sort Reactivity indexes for different geometries of palladium leads
dc.creator.none.fl_str_mv Gómez Carrillo, Sandra Carolina
Ortega, J.
Bolcatto, Pablo Guillermo
author Gómez Carrillo, Sandra Carolina
author_facet Gómez Carrillo, Sandra Carolina
Ortega, J.
Bolcatto, Pablo Guillermo
author_role author
author2 Ortega, J.
Bolcatto, Pablo Guillermo
author2_role author
author
dc.subject.none.fl_str_mv Reactivity indexes
electrophilicity
Density Functional theory
contacts of palladium
topic Reactivity indexes
electrophilicity
Density Functional theory
contacts of palladium
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Electronic transport through metallic break junctions or molecules is clearly dependent not only on the electronic structure of the central nanodevice connecting the leads, but also the shape and crystalline orientation of the contacts which can define the possible conduction channels. In this work we examine different geometries of contacts of palladium characterizing them through global and local reactivity indexes as electrophilicity, chemical hardness and Fukui functions. In molecules, these indicators are essentially defined by the energies of the frontier molecular orbitals and in solids they are related with the local and partial density of states. We use for this purpose an ab-initio based code (FIREBALL), applied to plane contacts with (001) fcc faces and also pyramidal tips grown following a (001) and (111) packaging. The results allow us to have an insight about the chemical features of this type of nanojunctions.
Fil: Gómez Carrillo, Sandra Carolina. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Departamento de Física; Argentina
Fil: Ortega, J.. Universidad Autónoma de Madrid; España
Fil: Bolcatto, Pablo Guillermo. Universidad Nacional del Litoral; Argentina
description Electronic transport through metallic break junctions or molecules is clearly dependent not only on the electronic structure of the central nanodevice connecting the leads, but also the shape and crystalline orientation of the contacts which can define the possible conduction channels. In this work we examine different geometries of contacts of palladium characterizing them through global and local reactivity indexes as electrophilicity, chemical hardness and Fukui functions. In molecules, these indicators are essentially defined by the energies of the frontier molecular orbitals and in solids they are related with the local and partial density of states. We use for this purpose an ab-initio based code (FIREBALL), applied to plane contacts with (001) fcc faces and also pyramidal tips grown following a (001) and (111) packaging. The results allow us to have an insight about the chemical features of this type of nanojunctions.
publishDate 2009
dc.date.none.fl_str_mv 2009-12
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/11336/97617
Gómez Carrillo, Sandra Carolina; Ortega, J.; Bolcatto, Pablo Guillermo; Reactivity indexes for different geometries of palladium leads; IOP Publishing Ltd; Journal of Physics: Conference Series; 167; 12-2009; 1-5
1742-6588
CONICET Digital
CONICET
url http://hdl.handle.net/11336/97617
identifier_str_mv Gómez Carrillo, Sandra Carolina; Ortega, J.; Bolcatto, Pablo Guillermo; Reactivity indexes for different geometries of palladium leads; IOP Publishing Ltd; Journal of Physics: Conference Series; 167; 12-2009; 1-5
1742-6588
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.iopscience.iop.org/1742-6596/167/1/012062/
info:eu-repo/semantics/altIdentifier/doi/10.1088/1742-6596/167/1/012062
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
dc.publisher.none.fl_str_mv IOP Publishing Ltd
publisher.none.fl_str_mv IOP Publishing Ltd
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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