Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions

Autores
Osorio, Edison; Ferraro, Marta Beatriz; Oña, Ofelia Beatriz; Cardenas, Carlos; Fuentealba, Patricio; Tiznado, William
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, we present a methodology inspired by criteria of “maximum matching” between the Fukui functions to predict the best interaction between small silicon clusters to form larger ones. The model is based on the topological analysis of the Fukui functions. We tested the methodology in the formation of Si4 Si8 using a set of small Si2 Si6 clusters as building blocks in ground state structures in singlet and triplet multiplicities. In all of the cases, the Fukui function predicts the formation of the large cluster in its ground state structure, but the number of reaction channels increases with the cluster size.
Fil: Osorio, Edison. Universidad Andrés Bello; Chile
Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Cardenas, Carlos. Universidad de Chile; Chile
Fil: Fuentealba, Patricio. Universidad de Chile; Chile
Fil: Tiznado, William. Universidad Andrés Bello; Chile
Materia
Fukui Functions
Electronic densities
Fragentation paths
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:11336/279726
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui FunctionsOsorio, EdisonFerraro, Marta BeatrizOña, Ofelia BeatrizCardenas, CarlosFuentealba, PatricioTiznado, WilliamFukui FunctionsElectronic densitiesFragentation pathshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work, we present a methodology inspired by criteria of “maximum matching” between the Fukui functions to predict the best interaction between small silicon clusters to form larger ones. The model is based on the topological analysis of the Fukui functions. We tested the methodology in the formation of Si4 Si8 using a set of small Si2 Si6 clusters as building blocks in ground state structures in singlet and triplet multiplicities. In all of the cases, the Fukui function predicts the formation of the large cluster in its ground state structure, but the number of reaction channels increases with the cluster size.Fil: Osorio, Edison. Universidad Andrés Bello; ChileFil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Cardenas, Carlos. Universidad de Chile; ChileFil: Fuentealba, Patricio. Universidad de Chile; ChileFil: Tiznado, William. Universidad Andrés Bello; ChileAmerican Chemical Society2011-11info: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/11336/279726Osorio, Edison; Ferraro, Marta Beatriz; Oña, Ofelia Beatriz; Cardenas, Carlos; Fuentealba, Patricio; et al.; Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions; American Chemical Society; Journal of Chemical Theory and Computation; 7; 12; 11-2011; 3995-40011549-9618CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/ct200643zinfo:eu-repo/semantics/altIdentifier/doi/10.1021/ct200643zinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-02-06T13:46:39Zoai:ri.conicet.gov.ar:11336/279726instacron: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:34982026-02-06 13:46:40.09CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions
title Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions
spellingShingle Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions
Osorio, Edison
Fukui Functions
Electronic densities
Fragentation paths
title_short Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions
title_full Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions
title_fullStr Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions
title_full_unstemmed Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions
title_sort Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions
dc.creator.none.fl_str_mv Osorio, Edison
Ferraro, Marta Beatriz
Oña, Ofelia Beatriz
Cardenas, Carlos
Fuentealba, Patricio
Tiznado, William
author Osorio, Edison
author_facet Osorio, Edison
Ferraro, Marta Beatriz
Oña, Ofelia Beatriz
Cardenas, Carlos
Fuentealba, Patricio
Tiznado, William
author_role author
author2 Ferraro, Marta Beatriz
Oña, Ofelia Beatriz
Cardenas, Carlos
Fuentealba, Patricio
Tiznado, William
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Fukui Functions
Electronic densities
Fragentation paths
topic Fukui Functions
Electronic densities
Fragentation paths
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work, we present a methodology inspired by criteria of “maximum matching” between the Fukui functions to predict the best interaction between small silicon clusters to form larger ones. The model is based on the topological analysis of the Fukui functions. We tested the methodology in the formation of Si4 Si8 using a set of small Si2 Si6 clusters as building blocks in ground state structures in singlet and triplet multiplicities. In all of the cases, the Fukui function predicts the formation of the large cluster in its ground state structure, but the number of reaction channels increases with the cluster size.
Fil: Osorio, Edison. Universidad Andrés Bello; Chile
Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Cardenas, Carlos. Universidad de Chile; Chile
Fil: Fuentealba, Patricio. Universidad de Chile; Chile
Fil: Tiznado, William. Universidad Andrés Bello; Chile
description In this work, we present a methodology inspired by criteria of “maximum matching” between the Fukui functions to predict the best interaction between small silicon clusters to form larger ones. The model is based on the topological analysis of the Fukui functions. We tested the methodology in the formation of Si4 Si8 using a set of small Si2 Si6 clusters as building blocks in ground state structures in singlet and triplet multiplicities. In all of the cases, the Fukui function predicts the formation of the large cluster in its ground state structure, but the number of reaction channels increases with the cluster size.
publishDate 2011
dc.date.none.fl_str_mv 2011-11
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/11336/279726
Osorio, Edison; Ferraro, Marta Beatriz; Oña, Ofelia Beatriz; Cardenas, Carlos; Fuentealba, Patricio; et al.; Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions; American Chemical Society; Journal of Chemical Theory and Computation; 7; 12; 11-2011; 3995-4001
1549-9618
CONICET Digital
CONICET
url http://hdl.handle.net/11336/279726
identifier_str_mv Osorio, Edison; Ferraro, Marta Beatriz; Oña, Ofelia Beatriz; Cardenas, Carlos; Fuentealba, Patricio; et al.; Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions; American Chemical Society; Journal of Chemical Theory and Computation; 7; 12; 11-2011; 3995-4001
1549-9618
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://pubs.acs.org/doi/10.1021/ct200643z
info:eu-repo/semantics/altIdentifier/doi/10.1021/ct200643z
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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score 12.595271

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