Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters

Autores
Caputo, Maria Cristina; Oña, Ofelia Beatriz; Ferraro, Marta Beatriz
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this paper we found the most stable structures of silicon-oxide clusters of Si6 Om (m=1-11) by using the genetic algorithm. In this work the genetic algorithm uses a semiempirical energy function, MSINDO, to find the best cluster structures of Si6 Om (m=1-11). The best structures found were further optimized using the density functional theory. We report the stable geometries, binding energies, lowest unoccupied molecular orbital-highest occupied molecular orbital gap, dissociation energies for the most favorable fragmentation channels and polarizabilities of Si6 Om (m=1-11). For most of the clusters studied here we report structures not previously found using limited search approaches on common structural motifs. © 2009 American Institute of Physics.
Fil: Caputo, Maria Cristina. 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: 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
Materia
BINDING ENERGY
DENSITY FUNCTIONAL THEORY
DISSOCIATION ENERGIES
GENETIC ALGORITHMS
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:11336/60390
Acceder
id CONICETDig_542f8bb99e2bc49598807dcf5dac71b9
oai_identifier_str oai:ri.conicet.gov.ar:11336/60390
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clustersCaputo, Maria CristinaOña, Ofelia BeatrizFerraro, Marta BeatrizBINDING ENERGYDENSITY FUNCTIONAL THEORYDISSOCIATION ENERGIESGENETIC ALGORITHMShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this paper we found the most stable structures of silicon-oxide clusters of Si6 Om (m=1-11) by using the genetic algorithm. In this work the genetic algorithm uses a semiempirical energy function, MSINDO, to find the best cluster structures of Si6 Om (m=1-11). The best structures found were further optimized using the density functional theory. We report the stable geometries, binding energies, lowest unoccupied molecular orbital-highest occupied molecular orbital gap, dissociation energies for the most favorable fragmentation channels and polarizabilities of Si6 Om (m=1-11). For most of the clusters studied here we report structures not previously found using limited search approaches on common structural motifs. © 2009 American Institute of Physics.Fil: Caputo, Maria Cristina. 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: 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; ArgentinaAmerican Institute of Physics2009-12info: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/11336/60390Caputo, Maria Cristina; Oña, Ofelia Beatriz; Ferraro, Marta Beatriz; Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters; American Institute of Physics; Journal of Chemical Physics; 130; 13; 12-2009; 134115-1341270021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.3080549info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-29T12:35:58Zoai:ri.conicet.gov.ar:11336/60390instacron: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:34982025-10-29 12:35:58.452CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters
title Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters
spellingShingle Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters
Caputo, Maria Cristina
BINDING ENERGY
DENSITY FUNCTIONAL THEORY
DISSOCIATION ENERGIES
GENETIC ALGORITHMS
title_short Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters
title_full Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters
title_fullStr Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters
title_full_unstemmed Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters
title_sort Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters
dc.creator.none.fl_str_mv Caputo, Maria Cristina
Oña, Ofelia Beatriz
Ferraro, Marta Beatriz
author Caputo, Maria Cristina
author_facet Caputo, Maria Cristina
Oña, Ofelia Beatriz
Ferraro, Marta Beatriz
author_role author
author2 Oña, Ofelia Beatriz
Ferraro, Marta Beatriz
author2_role author
author
dc.subject.none.fl_str_mv BINDING ENERGY
DENSITY FUNCTIONAL THEORY
DISSOCIATION ENERGIES
GENETIC ALGORITHMS
topic BINDING ENERGY
DENSITY FUNCTIONAL THEORY
DISSOCIATION ENERGIES
GENETIC ALGORITHMS
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 paper we found the most stable structures of silicon-oxide clusters of Si6 Om (m=1-11) by using the genetic algorithm. In this work the genetic algorithm uses a semiempirical energy function, MSINDO, to find the best cluster structures of Si6 Om (m=1-11). The best structures found were further optimized using the density functional theory. We report the stable geometries, binding energies, lowest unoccupied molecular orbital-highest occupied molecular orbital gap, dissociation energies for the most favorable fragmentation channels and polarizabilities of Si6 Om (m=1-11). For most of the clusters studied here we report structures not previously found using limited search approaches on common structural motifs. © 2009 American Institute of Physics.
Fil: Caputo, Maria Cristina. 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: 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
description In this paper we found the most stable structures of silicon-oxide clusters of Si6 Om (m=1-11) by using the genetic algorithm. In this work the genetic algorithm uses a semiempirical energy function, MSINDO, to find the best cluster structures of Si6 Om (m=1-11). The best structures found were further optimized using the density functional theory. We report the stable geometries, binding energies, lowest unoccupied molecular orbital-highest occupied molecular orbital gap, dissociation energies for the most favorable fragmentation channels and polarizabilities of Si6 Om (m=1-11). For most of the clusters studied here we report structures not previously found using limited search approaches on common structural motifs. © 2009 American Institute of Physics.
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/11336/60390
Caputo, Maria Cristina; Oña, Ofelia Beatriz; Ferraro, Marta Beatriz; Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters; American Institute of Physics; Journal of Chemical Physics; 130; 13; 12-2009; 134115-134127
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/60390
identifier_str_mv Caputo, Maria Cristina; Oña, Ofelia Beatriz; Ferraro, Marta Beatriz; Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters; American Institute of Physics; Journal of Chemical Physics; 130; 13; 12-2009; 134115-134127
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.3080549
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 Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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
_version_ 1847427332433772544
score 13.10058

Publicaciones similares