Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns

Autores
Tiznado, William; Oña, Ofelia Beatriz; Caputo, Maria Cristina; Ferraro, Marta Beatriz; Fuentealba, Patricio
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A theoretical study of two series of small clusters, Si 3O n-and Si 6O n -(n=1-6), has been carried out. The minimum energy structures were produced adding an electron to neutral species followed by relaxation at the B3LYP-6-311G(2d) level. The vertical ionization energies (VIEs) were computed using the electron propagator theory (EPT) in two approximations, Unrestricted Outer Valence Green Functions (UOVGF) and partial third-order approximation (P3). In the series Si 3O n -the theoretical VIEs of the minimum energy structures agree well with experimental data. For the second series there are not experimental VIEs, and the theoretical results are predictions. The performance of EPT methodologies in conjunction with all-electron or pseudopotentials (PP) calculations is analyzed. The conjunction of P3 and PP approximation proves to be the most efficient and economical methodology to calculate the VIEs of small anionic silicon oxide clusters. In the series Si 6O n -different channels of fragmentation have been calculated. The results suggest that the fragments do not have drastic geometric changes and the anionic fragment corresponds to the atoms where the spin density of the initial large cluster is localized. The Fukui function calculated over selected optimized fragments predicts adequately the interaction between them to form large stable clusters. © 2009 American Chemical Society.
Fil: Tiznado, William. Universidad Andrés Bello; Chile
Fil: Oña, Ofelia Beatriz. Universidad de Buenos Aires; Argentina. 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: Caputo, Maria Cristina. Universidad de Buenos Aires; Argentina. 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: Ferraro, Marta Beatriz. Universidad de Buenos Aires; Argentina. 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: Fuentealba, Patricio. Universidad de Chile; Chile
Materia
Fukui Function
Genetic Algorithm
Silicon Cluster
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:11336/61400
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation PatternsTiznado, WilliamOña, Ofelia BeatrizCaputo, Maria CristinaFerraro, Marta BeatrizFuentealba, PatricioFukui FunctionGenetic AlgorithmSilicon Clusterhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A theoretical study of two series of small clusters, Si 3O n-and Si 6O n -(n=1-6), has been carried out. The minimum energy structures were produced adding an electron to neutral species followed by relaxation at the B3LYP-6-311G(2d) level. The vertical ionization energies (VIEs) were computed using the electron propagator theory (EPT) in two approximations, Unrestricted Outer Valence Green Functions (UOVGF) and partial third-order approximation (P3). In the series Si 3O n -the theoretical VIEs of the minimum energy structures agree well with experimental data. For the second series there are not experimental VIEs, and the theoretical results are predictions. The performance of EPT methodologies in conjunction with all-electron or pseudopotentials (PP) calculations is analyzed. The conjunction of P3 and PP approximation proves to be the most efficient and economical methodology to calculate the VIEs of small anionic silicon oxide clusters. In the series Si 6O n -different channels of fragmentation have been calculated. The results suggest that the fragments do not have drastic geometric changes and the anionic fragment corresponds to the atoms where the spin density of the initial large cluster is localized. The Fukui function calculated over selected optimized fragments predicts adequately the interaction between them to form large stable clusters. © 2009 American Chemical Society.Fil: Tiznado, William. Universidad Andrés Bello; ChileFil: Oña, Ofelia Beatriz. Universidad de Buenos Aires; Argentina. 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: Caputo, Maria Cristina. Universidad de Buenos Aires; Argentina. 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: Ferraro, Marta Beatriz. Universidad de Buenos Aires; Argentina. 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: Fuentealba, Patricio. Universidad de Chile; ChileAmerican Chemical Society2009-07info: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/11336/61400Tiznado, William; Oña, Ofelia Beatriz; Caputo, Maria Cristina; Ferraro, Marta Beatriz; Fuentealba, Patricio; Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns; American Chemical Society; Journal of Chemical Theory and Computation; 5; 9; 7-2009; 2265-22731549-9618CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/ct900320rinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:24:57Zoai:ri.conicet.gov.ar:11336/61400instacron: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:34982025-09-29 10:24:57.301CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns
title Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns
spellingShingle Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns
Tiznado, William
Fukui Function
Genetic Algorithm
Silicon Cluster
title_short Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns
title_full Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns
title_fullStr Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns
title_full_unstemmed Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns
title_sort Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns
dc.creator.none.fl_str_mv Tiznado, William
Oña, Ofelia Beatriz
Caputo, Maria Cristina
Ferraro, Marta Beatriz
Fuentealba, Patricio
author Tiznado, William
author_facet Tiznado, William
Oña, Ofelia Beatriz
Caputo, Maria Cristina
Ferraro, Marta Beatriz
Fuentealba, Patricio
author_role author
author2 Oña, Ofelia Beatriz
Caputo, Maria Cristina
Ferraro, Marta Beatriz
Fuentealba, Patricio
author2_role author
author
author
author
dc.subject.none.fl_str_mv Fukui Function
Genetic Algorithm
Silicon Cluster
topic Fukui Function
Genetic Algorithm
Silicon Cluster
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A theoretical study of two series of small clusters, Si 3O n-and Si 6O n -(n=1-6), has been carried out. The minimum energy structures were produced adding an electron to neutral species followed by relaxation at the B3LYP-6-311G(2d) level. The vertical ionization energies (VIEs) were computed using the electron propagator theory (EPT) in two approximations, Unrestricted Outer Valence Green Functions (UOVGF) and partial third-order approximation (P3). In the series Si 3O n -the theoretical VIEs of the minimum energy structures agree well with experimental data. For the second series there are not experimental VIEs, and the theoretical results are predictions. The performance of EPT methodologies in conjunction with all-electron or pseudopotentials (PP) calculations is analyzed. The conjunction of P3 and PP approximation proves to be the most efficient and economical methodology to calculate the VIEs of small anionic silicon oxide clusters. In the series Si 6O n -different channels of fragmentation have been calculated. The results suggest that the fragments do not have drastic geometric changes and the anionic fragment corresponds to the atoms where the spin density of the initial large cluster is localized. The Fukui function calculated over selected optimized fragments predicts adequately the interaction between them to form large stable clusters. © 2009 American Chemical Society.
Fil: Tiznado, William. Universidad Andrés Bello; Chile
Fil: Oña, Ofelia Beatriz. Universidad de Buenos Aires; Argentina. 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: Caputo, Maria Cristina. Universidad de Buenos Aires; Argentina. 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: Ferraro, Marta Beatriz. Universidad de Buenos Aires; Argentina. 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: Fuentealba, Patricio. Universidad de Chile; Chile
description A theoretical study of two series of small clusters, Si 3O n-and Si 6O n -(n=1-6), has been carried out. The minimum energy structures were produced adding an electron to neutral species followed by relaxation at the B3LYP-6-311G(2d) level. The vertical ionization energies (VIEs) were computed using the electron propagator theory (EPT) in two approximations, Unrestricted Outer Valence Green Functions (UOVGF) and partial third-order approximation (P3). In the series Si 3O n -the theoretical VIEs of the minimum energy structures agree well with experimental data. For the second series there are not experimental VIEs, and the theoretical results are predictions. The performance of EPT methodologies in conjunction with all-electron or pseudopotentials (PP) calculations is analyzed. The conjunction of P3 and PP approximation proves to be the most efficient and economical methodology to calculate the VIEs of small anionic silicon oxide clusters. In the series Si 6O n -different channels of fragmentation have been calculated. The results suggest that the fragments do not have drastic geometric changes and the anionic fragment corresponds to the atoms where the spin density of the initial large cluster is localized. The Fukui function calculated over selected optimized fragments predicts adequately the interaction between them to form large stable clusters. © 2009 American Chemical Society.
publishDate 2009
dc.date.none.fl_str_mv 2009-07
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/11336/61400
Tiznado, William; Oña, Ofelia Beatriz; Caputo, Maria Cristina; Ferraro, Marta Beatriz; Fuentealba, Patricio; Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns; American Chemical Society; Journal of Chemical Theory and Computation; 5; 9; 7-2009; 2265-2273
1549-9618
CONICET Digital
CONICET
url http://hdl.handle.net/11336/61400
identifier_str_mv Tiznado, William; Oña, Ofelia Beatriz; Caputo, Maria Cristina; Ferraro, Marta Beatriz; Fuentealba, Patricio; Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns; American Chemical Society; Journal of Chemical Theory and Computation; 5; 9; 7-2009; 2265-2273
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/doi/10.1021/ct900320r
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 13.070432

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