Structural surface and thermodynamics analysis of nanoparticles with defects

Autores
Gavilán Arriazu, Edgardo Maximiliano; Gimenez, Rodrigo Esteban; Pinto, Oscar Alejandro
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, we analyze the surface structure and thermodynamics regarding the decoration of nanoparticles with defects, using statistical calculations and Monte Carlo simulations in a complementary way. The main objective is to design and analyze a simple model as a general tool that can help the interpretation of results from more specific and complex models. In particular, we show how the presence of surface defects of the same nature as the nanoparticle induces different site distributions depending on different factors such as the density of defects, and the geometry and size of the considered nanoparticle. These distributions are analyzed for icosahedron nanoparticles of different sizes and densities of defects, and then are linked with Monte Carlo simulations to interpret the thermodynamic effects of the modified surfaces. Under low temperature or strong attractive interaction conditions, the details emerging from the defective surfaces were manifested as wide plateaus in the isotherm and peaks in the compressibility of the adlayer. Different situations were observed as the temperature increases, since the structural details gradually disappear from the thermodynamic measurements, until plateaus and compressibility peaks completely merge under high enough temperature conditions. Adsorption site distribution, adsorption isotherms, energy per site, compressibility of the adlayer, and other relevant properties are analyzed as a function of the number of defects and the chemical potential. In addition to the icosahedron, cuboctahedron and truncated octahedron geometries are also analyzed.
Fil: Gavilán Arriazu, Edgardo Maximiliano. Universidad Nacional de Santiago del Estero; Argentina. Universidad Nacional de Santiago del Estero. Instituto de Bionanotecnología del Noa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Bionanotecnología del Noa; Argentina
Fil: Gimenez, Rodrigo Esteban. Universidad Nacional de Santiago del Estero; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet Noa Sur. Centro de Investigación en Biofísica Aplicada y Alimentos. - Universidad Nacional de Santiago del Estero. Centro de Investigación en Biofísica Aplicada y Alimentos; Argentina
Fil: Pinto, Oscar Alejandro. Universidad Nacional de Santiago del Estero; Argentina. Universidad Nacional de Santiago del Estero. Instituto de Bionanotecnología del Noa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Bionanotecnología del Noa; Argentina
Materia
NANOPARTICLES
DEFECTS
MONTE CARLO
STRUCTURAL ANALYSIS
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:11336/147112
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/147112
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Structural surface and thermodynamics analysis of nanoparticles with defectsGavilán Arriazu, Edgardo MaximilianoGimenez, Rodrigo EstebanPinto, Oscar AlejandroNANOPARTICLESDEFECTSMONTE CARLOSTRUCTURAL ANALYSIShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In this work, we analyze the surface structure and thermodynamics regarding the decoration of nanoparticles with defects, using statistical calculations and Monte Carlo simulations in a complementary way. The main objective is to design and analyze a simple model as a general tool that can help the interpretation of results from more specific and complex models. In particular, we show how the presence of surface defects of the same nature as the nanoparticle induces different site distributions depending on different factors such as the density of defects, and the geometry and size of the considered nanoparticle. These distributions are analyzed for icosahedron nanoparticles of different sizes and densities of defects, and then are linked with Monte Carlo simulations to interpret the thermodynamic effects of the modified surfaces. Under low temperature or strong attractive interaction conditions, the details emerging from the defective surfaces were manifested as wide plateaus in the isotherm and peaks in the compressibility of the adlayer. Different situations were observed as the temperature increases, since the structural details gradually disappear from the thermodynamic measurements, until plateaus and compressibility peaks completely merge under high enough temperature conditions. Adsorption site distribution, adsorption isotherms, energy per site, compressibility of the adlayer, and other relevant properties are analyzed as a function of the number of defects and the chemical potential. In addition to the icosahedron, cuboctahedron and truncated octahedron geometries are also analyzed.Fil: Gavilán Arriazu, Edgardo Maximiliano. Universidad Nacional de Santiago del Estero; Argentina. Universidad Nacional de Santiago del Estero. Instituto de Bionanotecnología del Noa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Bionanotecnología del Noa; ArgentinaFil: Gimenez, Rodrigo Esteban. Universidad Nacional de Santiago del Estero; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet Noa Sur. Centro de Investigación en Biofísica Aplicada y Alimentos. - Universidad Nacional de Santiago del Estero. Centro de Investigación en Biofísica Aplicada y Alimentos; ArgentinaFil: Pinto, Oscar Alejandro. Universidad Nacional de Santiago del Estero; Argentina. Universidad Nacional de Santiago del Estero. Instituto de Bionanotecnología del Noa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Bionanotecnología del Noa; ArgentinaRoyal Society of Chemistry2020-10info: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/11336/147112Gavilán Arriazu, Edgardo Maximiliano; Gimenez, Rodrigo Esteban; Pinto, Oscar Alejandro; Structural surface and thermodynamics analysis of nanoparticles with defects; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 22; 40; 10-2020; 23148-231571463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/D0CP03348Kinfo:eu-repo/semantics/altIdentifier/doi/10.1039/D0CP03348Kinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:32:50Zoai:ri.conicet.gov.ar:11336/147112instacron: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 10:32:50.3CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structural surface and thermodynamics analysis of nanoparticles with defects
title Structural surface and thermodynamics analysis of nanoparticles with defects
spellingShingle Structural surface and thermodynamics analysis of nanoparticles with defects
Gavilán Arriazu, Edgardo Maximiliano
NANOPARTICLES
DEFECTS
MONTE CARLO
STRUCTURAL ANALYSIS
title_short Structural surface and thermodynamics analysis of nanoparticles with defects
title_full Structural surface and thermodynamics analysis of nanoparticles with defects
title_fullStr Structural surface and thermodynamics analysis of nanoparticles with defects
title_full_unstemmed Structural surface and thermodynamics analysis of nanoparticles with defects
title_sort Structural surface and thermodynamics analysis of nanoparticles with defects
dc.creator.none.fl_str_mv Gavilán Arriazu, Edgardo Maximiliano
Gimenez, Rodrigo Esteban
Pinto, Oscar Alejandro
author Gavilán Arriazu, Edgardo Maximiliano
author_facet Gavilán Arriazu, Edgardo Maximiliano
Gimenez, Rodrigo Esteban
Pinto, Oscar Alejandro
author_role author
author2 Gimenez, Rodrigo Esteban
Pinto, Oscar Alejandro
author2_role author
author
dc.subject.none.fl_str_mv NANOPARTICLES
DEFECTS
MONTE CARLO
STRUCTURAL ANALYSIS
topic NANOPARTICLES
DEFECTS
MONTE CARLO
STRUCTURAL ANALYSIS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work, we analyze the surface structure and thermodynamics regarding the decoration of nanoparticles with defects, using statistical calculations and Monte Carlo simulations in a complementary way. The main objective is to design and analyze a simple model as a general tool that can help the interpretation of results from more specific and complex models. In particular, we show how the presence of surface defects of the same nature as the nanoparticle induces different site distributions depending on different factors such as the density of defects, and the geometry and size of the considered nanoparticle. These distributions are analyzed for icosahedron nanoparticles of different sizes and densities of defects, and then are linked with Monte Carlo simulations to interpret the thermodynamic effects of the modified surfaces. Under low temperature or strong attractive interaction conditions, the details emerging from the defective surfaces were manifested as wide plateaus in the isotherm and peaks in the compressibility of the adlayer. Different situations were observed as the temperature increases, since the structural details gradually disappear from the thermodynamic measurements, until plateaus and compressibility peaks completely merge under high enough temperature conditions. Adsorption site distribution, adsorption isotherms, energy per site, compressibility of the adlayer, and other relevant properties are analyzed as a function of the number of defects and the chemical potential. In addition to the icosahedron, cuboctahedron and truncated octahedron geometries are also analyzed.
Fil: Gavilán Arriazu, Edgardo Maximiliano. Universidad Nacional de Santiago del Estero; Argentina. Universidad Nacional de Santiago del Estero. Instituto de Bionanotecnología del Noa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Bionanotecnología del Noa; Argentina
Fil: Gimenez, Rodrigo Esteban. Universidad Nacional de Santiago del Estero; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet Noa Sur. Centro de Investigación en Biofísica Aplicada y Alimentos. - Universidad Nacional de Santiago del Estero. Centro de Investigación en Biofísica Aplicada y Alimentos; Argentina
Fil: Pinto, Oscar Alejandro. Universidad Nacional de Santiago del Estero; Argentina. Universidad Nacional de Santiago del Estero. Instituto de Bionanotecnología del Noa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Bionanotecnología del Noa; Argentina
description In this work, we analyze the surface structure and thermodynamics regarding the decoration of nanoparticles with defects, using statistical calculations and Monte Carlo simulations in a complementary way. The main objective is to design and analyze a simple model as a general tool that can help the interpretation of results from more specific and complex models. In particular, we show how the presence of surface defects of the same nature as the nanoparticle induces different site distributions depending on different factors such as the density of defects, and the geometry and size of the considered nanoparticle. These distributions are analyzed for icosahedron nanoparticles of different sizes and densities of defects, and then are linked with Monte Carlo simulations to interpret the thermodynamic effects of the modified surfaces. Under low temperature or strong attractive interaction conditions, the details emerging from the defective surfaces were manifested as wide plateaus in the isotherm and peaks in the compressibility of the adlayer. Different situations were observed as the temperature increases, since the structural details gradually disappear from the thermodynamic measurements, until plateaus and compressibility peaks completely merge under high enough temperature conditions. Adsorption site distribution, adsorption isotherms, energy per site, compressibility of the adlayer, and other relevant properties are analyzed as a function of the number of defects and the chemical potential. In addition to the icosahedron, cuboctahedron and truncated octahedron geometries are also analyzed.
publishDate 2020
dc.date.none.fl_str_mv 2020-10
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/11336/147112
Gavilán Arriazu, Edgardo Maximiliano; Gimenez, Rodrigo Esteban; Pinto, Oscar Alejandro; Structural surface and thermodynamics analysis of nanoparticles with defects; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 22; 40; 10-2020; 23148-23157
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/147112
identifier_str_mv Gavilán Arriazu, Edgardo Maximiliano; Gimenez, Rodrigo Esteban; Pinto, Oscar Alejandro; Structural surface and thermodynamics analysis of nanoparticles with defects; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 22; 40; 10-2020; 23148-23157
1463-9076
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/D0CP03348K
info:eu-repo/semantics/altIdentifier/doi/10.1039/D0CP03348K
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 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 13.070432

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