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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/97617
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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 |
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CONICET Digital (CONICET) |
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Consejo Nacional de Investigaciones Científicas y Técnicas |
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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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13.22299 |