Theoretical study of the adsorption of H on Si n clusters, (n=3-10)

Autores
Tiznado, W.; Ona, O.B.; Bazterra, V.E.; Caputo, M.C.; Facelli, J.C.; Ferraro, M.B.; Fuentealba, P.
Año de publicación
2005
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A recently proposed local Fukui function is used to predict the binding site of atomic hydrogen on silicon clusters. To validate the predictions, an extensive search for the more stable Sin H (n=3-10) clusters has been done using a modified genetic algorithm. In all cases, the isomer predicted by the Fukui function is found by the search, but it is not always the most stable one. It is discussed that in the cases where the geometrical structure of the bare silicon cluster suffers a considerable change due to the addition of one hydrogen atom, the situation is more complicated and the relaxation effects should be considered. © 2005 American Institute of Physics.
Fil:Ona, O.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Bazterra, V.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fuente
J Chem Phys 2005;123(21)
Materia
Fukui function
Relaxation effects
Silicon clusters
Adsorption
Genetic algorithms
Hydrogen
Relaxation processes
Silicon
Atomic physics
hydrogen
silicon
adsorption
algorithm
article
binding site
chemistry
theoretical model
Adsorption
Algorithms
Binding Sites
Hydrogen
Models, Theoretical
Silicon
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
paperaa:paper_00219606_v123_n21_p_Tiznado
Acceder
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oai_identifier_str paperaa:paper_00219606_v123_n21_p_Tiznado
network_acronym_str BDUBAFCEN
repository_id_str 1896
network_name_str Biblioteca Digital (UBA-FCEN)
spelling Theoretical study of the adsorption of H on Si n clusters, (n=3-10)Tiznado, W.Ona, O.B.Bazterra, V.E.Caputo, M.C.Facelli, J.C.Ferraro, M.B.Fuentealba, P.Fukui functionRelaxation effectsSilicon clustersAdsorptionGenetic algorithmsHydrogenRelaxation processesSiliconAtomic physicshydrogensiliconadsorptionalgorithmarticlebinding sitechemistrytheoretical modelAdsorptionAlgorithmsBinding SitesHydrogenModels, TheoreticalSiliconA recently proposed local Fukui function is used to predict the binding site of atomic hydrogen on silicon clusters. To validate the predictions, an extensive search for the more stable Sin H (n=3-10) clusters has been done using a modified genetic algorithm. In all cases, the isomer predicted by the Fukui function is found by the search, but it is not always the most stable one. It is discussed that in the cases where the geometrical structure of the bare silicon cluster suffers a considerable change due to the addition of one hydrogen atom, the situation is more complicated and the relaxation effects should be considered. © 2005 American Institute of Physics.Fil:Ona, O.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:Bazterra, V.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.2005info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://hdl.handle.net/20.500.12110/paper_00219606_v123_n21_p_TiznadoJ Chem Phys 2005;123(21)reponame:Biblioteca Digital (UBA-FCEN)instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesinstacron:UBA-FCENenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/2.5/ar2025-10-30T11:21:10Zpaperaa:paper_00219606_v123_n21_p_TiznadoInstitucionalhttps://digital.bl.fcen.uba.ar/Universidad públicaNo correspondehttps://digital.bl.fcen.uba.ar/cgi-bin/oaiserver.cgiana@bl.fcen.uba.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:18962025-10-30 11:21:11.986Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesfalse
dc.title.none.fl_str_mv Theoretical study of the adsorption of H on Si n clusters, (n=3-10)
title Theoretical study of the adsorption of H on Si n clusters, (n=3-10)
spellingShingle Theoretical study of the adsorption of H on Si n clusters, (n=3-10)
Tiznado, W.
Fukui function
Relaxation effects
Silicon clusters
Adsorption
Genetic algorithms
Hydrogen
Relaxation processes
Silicon
Atomic physics
hydrogen
silicon
adsorption
algorithm
article
binding site
chemistry
theoretical model
Adsorption
Algorithms
Binding Sites
Hydrogen
Models, Theoretical
Silicon
title_short Theoretical study of the adsorption of H on Si n clusters, (n=3-10)
title_full Theoretical study of the adsorption of H on Si n clusters, (n=3-10)
title_fullStr Theoretical study of the adsorption of H on Si n clusters, (n=3-10)
title_full_unstemmed Theoretical study of the adsorption of H on Si n clusters, (n=3-10)
title_sort Theoretical study of the adsorption of H on Si n clusters, (n=3-10)
dc.creator.none.fl_str_mv Tiznado, W.
Ona, O.B.
Bazterra, V.E.
Caputo, M.C.
Facelli, J.C.
Ferraro, M.B.
Fuentealba, P.
author Tiznado, W.
author_facet Tiznado, W.
Ona, O.B.
Bazterra, V.E.
Caputo, M.C.
Facelli, J.C.
Ferraro, M.B.
Fuentealba, P.
author_role author
author2 Ona, O.B.
Bazterra, V.E.
Caputo, M.C.
Facelli, J.C.
Ferraro, M.B.
Fuentealba, P.
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Fukui function
Relaxation effects
Silicon clusters
Adsorption
Genetic algorithms
Hydrogen
Relaxation processes
Silicon
Atomic physics
hydrogen
silicon
adsorption
algorithm
article
binding site
chemistry
theoretical model
Adsorption
Algorithms
Binding Sites
Hydrogen
Models, Theoretical
Silicon
topic Fukui function
Relaxation effects
Silicon clusters
Adsorption
Genetic algorithms
Hydrogen
Relaxation processes
Silicon
Atomic physics
hydrogen
silicon
adsorption
algorithm
article
binding site
chemistry
theoretical model
Adsorption
Algorithms
Binding Sites
Hydrogen
Models, Theoretical
Silicon
dc.description.none.fl_txt_mv A recently proposed local Fukui function is used to predict the binding site of atomic hydrogen on silicon clusters. To validate the predictions, an extensive search for the more stable Sin H (n=3-10) clusters has been done using a modified genetic algorithm. In all cases, the isomer predicted by the Fukui function is found by the search, but it is not always the most stable one. It is discussed that in the cases where the geometrical structure of the bare silicon cluster suffers a considerable change due to the addition of one hydrogen atom, the situation is more complicated and the relaxation effects should be considered. © 2005 American Institute of Physics.
Fil:Ona, O.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Bazterra, V.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
description A recently proposed local Fukui function is used to predict the binding site of atomic hydrogen on silicon clusters. To validate the predictions, an extensive search for the more stable Sin H (n=3-10) clusters has been done using a modified genetic algorithm. In all cases, the isomer predicted by the Fukui function is found by the search, but it is not always the most stable one. It is discussed that in the cases where the geometrical structure of the bare silicon cluster suffers a considerable change due to the addition of one hydrogen atom, the situation is more complicated and the relaxation effects should be considered. © 2005 American Institute of Physics.
publishDate 2005
dc.date.none.fl_str_mv 2005
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/20.500.12110/paper_00219606_v123_n21_p_Tiznado
url http://hdl.handle.net/20.500.12110/paper_00219606_v123_n21_p_Tiznado
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/2.5/ar
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/2.5/ar
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv J Chem Phys 2005;123(21)
reponame:Biblioteca Digital (UBA-FCEN)
instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN
reponame_str Biblioteca Digital (UBA-FCEN)
collection Biblioteca Digital (UBA-FCEN)
instname_str Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron_str UBA-FCEN
institution UBA-FCEN
repository.name.fl_str_mv Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
repository.mail.fl_str_mv ana@bl.fcen.uba.ar
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score 13.10058

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