Mechanochemical stability of sub-nm ZnO chains

Autores
Soldano, Germán; Zanotto, Franco Martín; Mariscal, Marcelo
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Formation of monoatomic chains by axial stretching of zinc oxide nanowires is investigated using molecular dynamics and supported by density functional calculations. Special focus is made on the mechanical properties of these structures. Using a state-of-the-art force field it was found that O2 species are commonly formed within the chain. This species drastically weakens the chain strength. Previous simulations based on a pair potential failed to predict O2 formation. Moreover, the superductility of zinc oxide nanowires observed in earlier studies was found to be an artifact of the pair potential. Simulations revealed that the chain length before rupture (usually of 6 atoms) is independent of the nanowire diameter. The electronic structure and the charge distribution of the chains were also studied.
Fil: Soldano, Germán. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Zanotto, Franco Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Mariscal, Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Materia
ZnO
MONOATOMIC CHAINS
MOLECULAR DYNAMICS
DFT
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:11336/51629
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Mechanochemical stability of sub-nm ZnO chainsSoldano, GermánZanotto, Franco MartínMariscal, MarceloZnOMONOATOMIC CHAINSMOLECULAR DYNAMICSDFThttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Formation of monoatomic chains by axial stretching of zinc oxide nanowires is investigated using molecular dynamics and supported by density functional calculations. Special focus is made on the mechanical properties of these structures. Using a state-of-the-art force field it was found that O2 species are commonly formed within the chain. This species drastically weakens the chain strength. Previous simulations based on a pair potential failed to predict O2 formation. Moreover, the superductility of zinc oxide nanowires observed in earlier studies was found to be an artifact of the pair potential. Simulations revealed that the chain length before rupture (usually of 6 atoms) is independent of the nanowire diameter. The electronic structure and the charge distribution of the chains were also studied.Fil: Soldano, Germán. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Zanotto, Franco Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Mariscal, Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaRoyal Society of Chemistry2016-03-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/51629Soldano, Germán; Zanotto, Franco Martín; Mariscal, Marcelo; Mechanochemical stability of sub-nm ZnO chains; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 18; 11; 12-3-2016; 7688-76941463-90761463-9084CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/C5CP07797Dinfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp07797d#!divAbstractinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-12T09:46:24Zoai:ri.conicet.gov.ar:11336/51629instacron: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:34982025-11-12 09:46:24.48CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Mechanochemical stability of sub-nm ZnO chains
title Mechanochemical stability of sub-nm ZnO chains
spellingShingle Mechanochemical stability of sub-nm ZnO chains
Soldano, Germán
ZnO
MONOATOMIC CHAINS
MOLECULAR DYNAMICS
DFT
title_short Mechanochemical stability of sub-nm ZnO chains
title_full Mechanochemical stability of sub-nm ZnO chains
title_fullStr Mechanochemical stability of sub-nm ZnO chains
title_full_unstemmed Mechanochemical stability of sub-nm ZnO chains
title_sort Mechanochemical stability of sub-nm ZnO chains
dc.creator.none.fl_str_mv Soldano, Germán
Zanotto, Franco Martín
Mariscal, Marcelo
author Soldano, Germán
author_facet Soldano, Germán
Zanotto, Franco Martín
Mariscal, Marcelo
author_role author
author2 Zanotto, Franco Martín
Mariscal, Marcelo
author2_role author
author
dc.subject.none.fl_str_mv ZnO
MONOATOMIC CHAINS
MOLECULAR DYNAMICS
DFT
topic ZnO
MONOATOMIC CHAINS
MOLECULAR DYNAMICS
DFT
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Formation of monoatomic chains by axial stretching of zinc oxide nanowires is investigated using molecular dynamics and supported by density functional calculations. Special focus is made on the mechanical properties of these structures. Using a state-of-the-art force field it was found that O2 species are commonly formed within the chain. This species drastically weakens the chain strength. Previous simulations based on a pair potential failed to predict O2 formation. Moreover, the superductility of zinc oxide nanowires observed in earlier studies was found to be an artifact of the pair potential. Simulations revealed that the chain length before rupture (usually of 6 atoms) is independent of the nanowire diameter. The electronic structure and the charge distribution of the chains were also studied.
Fil: Soldano, Germán. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Zanotto, Franco Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Mariscal, Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
description Formation of monoatomic chains by axial stretching of zinc oxide nanowires is investigated using molecular dynamics and supported by density functional calculations. Special focus is made on the mechanical properties of these structures. Using a state-of-the-art force field it was found that O2 species are commonly formed within the chain. This species drastically weakens the chain strength. Previous simulations based on a pair potential failed to predict O2 formation. Moreover, the superductility of zinc oxide nanowires observed in earlier studies was found to be an artifact of the pair potential. Simulations revealed that the chain length before rupture (usually of 6 atoms) is independent of the nanowire diameter. The electronic structure and the charge distribution of the chains were also studied.
publishDate 2016
dc.date.none.fl_str_mv 2016-03-12
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/11336/51629
Soldano, Germán; Zanotto, Franco Martín; Mariscal, Marcelo; Mechanochemical stability of sub-nm ZnO chains; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 18; 11; 12-3-2016; 7688-7694
1463-9076
1463-9084
CONICET Digital
CONICET
url http://hdl.handle.net/11336/51629
identifier_str_mv Soldano, Germán; Zanotto, Franco Martín; Mariscal, Marcelo; Mechanochemical stability of sub-nm ZnO chains; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 18; 11; 12-3-2016; 7688-7694
1463-9076
1463-9084
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/C5CP07797D
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp07797d#!divAbstract
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
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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 12.976206

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