Study of Electronic, Thermodynamic and Vibrational Properties of SnO2 Nanoparticles with Different Stoichiometries and Effect of Nonhydrostatic Pressure

Autores
Caravaca, Maria de Los Angeles Dominga; Casali, Ricardo Antonio; Girao, Helainne T.; Cornier, Thibaut; Daniele, Stephane; Debord, Regis; Melinon, Patrice; Ponce Altamirano, Claudio Ariel
Año de publicación
2018
Idioma
inglés
Tipo de recurso
documento de conferencia
Estado
versión publicada
Descripción
High pressure behavior of SnO2 nanoparticles of 3nm is studied up to 19 GPa using ab initio method. First, elecgtronic strcuture equilibrium configuration, elastic and vibrational properties are performed on nanoparticles with different stoichiometries and at normal external pressure. The results are used to evaluate the contribution of the stoichiometry on the surface energy and on the relative stability for different operation condition of temperatura and oxygen partial pressure. Secondly, in order to get microscopic description of the shell size and nature of the disorder found with Raman Spectrocsopy (RS) in NP of 2.8 nm under high pressure, we introduce in the calculation external non hydrostatic pressure as applied in the RS experiment. The change in the structural properties is analyzed. We calculated for the first time the vibrational density of state of the nanoparticle for different stoiciometries and compared with the Raman spectrum obtained for the same size. The purpose is to know if it is possible to determine the probable stoiciometry of the nanoparticles studied experimentally. In addition, the frequencies of vibration of a free nanoparticle in one spheroidal mode are calculated in the frozen phonon approach.
Fil: Caravaca, Maria de Los Angeles Dominga. Universidad Nacional del Nordeste. Facultad de Ingeniería; Argentina
Fil: Casali, Ricardo Antonio. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina
Fil: Girao, Helainne T.. Université Claude Bernard Lyon 1; Francia
Fil: Cornier, Thibaut. Université Claude Bernard Lyon 1; Francia
Fil: Daniele, Stephane. Université Claude Bernard Lyon 1; Francia
Fil: Debord, Regis. Université Claude Bernard Lyon 1; Francia
Fil: Melinon, Patrice. Université Claude Bernard Lyon 1; Francia
Fil: Ponce Altamirano, Claudio Ariel. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
23rd International Conference on Nanomaterials and Nanotechnology
Londres
Reino Unido
Conference Series LLC
Materia
ELECTRONIC
THERMODYNAMIC
NANOPARTICLES
PRESSURE
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:11336/154123
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/154123
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Study of Electronic, Thermodynamic and Vibrational Properties of SnO2 Nanoparticles with Different Stoichiometries and Effect of Nonhydrostatic PressureCaravaca, Maria de Los Angeles DomingaCasali, Ricardo AntonioGirao, Helainne T.Cornier, ThibautDaniele, StephaneDebord, RegisMelinon, PatricePonce Altamirano, Claudio ArielELECTRONICTHERMODYNAMICNANOPARTICLESPRESSUREhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1High pressure behavior of SnO2 nanoparticles of 3nm is studied up to 19 GPa using ab initio method. First, elecgtronic strcuture equilibrium configuration, elastic and vibrational properties are performed on nanoparticles with different stoichiometries and at normal external pressure. The results are used to evaluate the contribution of the stoichiometry on the surface energy and on the relative stability for different operation condition of temperatura and oxygen partial pressure. Secondly, in order to get microscopic description of the shell size and nature of the disorder found with Raman Spectrocsopy (RS) in NP of 2.8 nm under high pressure, we introduce in the calculation external non hydrostatic pressure as applied in the RS experiment. The change in the structural properties is analyzed. We calculated for the first time the vibrational density of state of the nanoparticle for different stoiciometries and compared with the Raman spectrum obtained for the same size. The purpose is to know if it is possible to determine the probable stoiciometry of the nanoparticles studied experimentally. In addition, the frequencies of vibration of a free nanoparticle in one spheroidal mode are calculated in the frozen phonon approach.Fil: Caravaca, Maria de Los Angeles Dominga. Universidad Nacional del Nordeste. Facultad de Ingeniería; ArgentinaFil: Casali, Ricardo Antonio. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; ArgentinaFil: Girao, Helainne T.. Université Claude Bernard Lyon 1; FranciaFil: Cornier, Thibaut. Université Claude Bernard Lyon 1; FranciaFil: Daniele, Stephane. Université Claude Bernard Lyon 1; FranciaFil: Debord, Regis. Université Claude Bernard Lyon 1; FranciaFil: Melinon, Patrice. Université Claude Bernard Lyon 1; FranciaFil: Ponce Altamirano, Claudio Ariel. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina23rd International Conference on Nanomaterials and NanotechnologyLondresReino UnidoConference Series LLCSciTechnol2018info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/conferenceObjectConferenciaJournalhttp://purl.org/coar/resource_type/c_5794info:ar-repo/semantics/documentoDeConferenciaapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/154123Study of Electronic, Thermodynamic and Vibrational Properties of SnO2 Nanoparticles with Different Stoichiometries and Effect of Nonhydrostatic Pressure; 23rd International Conference on Nanomaterials and Nanotechnology; Londres; Reino Unido; 2018; 88-882324-8777CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://nanomaterials.insightconferences.com/2018info:eu-repo/semantics/altIdentifier/doi/10.4172/2324-8777-C1-021info:eu-repo/semantics/altIdentifier/url/https://www.scitechnol.com/archive-nanomaterials-molecular-nanotechnology.phpInternacionalinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:37:34Zoai:ri.conicet.gov.ar:11336/154123instacron: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 10:37:35.015CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Study of Electronic, Thermodynamic and Vibrational Properties of SnO2 Nanoparticles with Different Stoichiometries and Effect of Nonhydrostatic Pressure
title Study of Electronic, Thermodynamic and Vibrational Properties of SnO2 Nanoparticles with Different Stoichiometries and Effect of Nonhydrostatic Pressure
spellingShingle Study of Electronic, Thermodynamic and Vibrational Properties of SnO2 Nanoparticles with Different Stoichiometries and Effect of Nonhydrostatic Pressure
Caravaca, Maria de Los Angeles Dominga
ELECTRONIC
THERMODYNAMIC
NANOPARTICLES
PRESSURE
title_short Study of Electronic, Thermodynamic and Vibrational Properties of SnO2 Nanoparticles with Different Stoichiometries and Effect of Nonhydrostatic Pressure
title_full Study of Electronic, Thermodynamic and Vibrational Properties of SnO2 Nanoparticles with Different Stoichiometries and Effect of Nonhydrostatic Pressure
title_fullStr Study of Electronic, Thermodynamic and Vibrational Properties of SnO2 Nanoparticles with Different Stoichiometries and Effect of Nonhydrostatic Pressure
title_full_unstemmed Study of Electronic, Thermodynamic and Vibrational Properties of SnO2 Nanoparticles with Different Stoichiometries and Effect of Nonhydrostatic Pressure
title_sort Study of Electronic, Thermodynamic and Vibrational Properties of SnO2 Nanoparticles with Different Stoichiometries and Effect of Nonhydrostatic Pressure
dc.creator.none.fl_str_mv Caravaca, Maria de Los Angeles Dominga
Casali, Ricardo Antonio
Girao, Helainne T.
Cornier, Thibaut
Daniele, Stephane
Debord, Regis
Melinon, Patrice
Ponce Altamirano, Claudio Ariel
author Caravaca, Maria de Los Angeles Dominga
author_facet Caravaca, Maria de Los Angeles Dominga
Casali, Ricardo Antonio
Girao, Helainne T.
Cornier, Thibaut
Daniele, Stephane
Debord, Regis
Melinon, Patrice
Ponce Altamirano, Claudio Ariel
author_role author
author2 Casali, Ricardo Antonio
Girao, Helainne T.
Cornier, Thibaut
Daniele, Stephane
Debord, Regis
Melinon, Patrice
Ponce Altamirano, Claudio Ariel
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv ELECTRONIC
THERMODYNAMIC
NANOPARTICLES
PRESSURE
topic ELECTRONIC
THERMODYNAMIC
NANOPARTICLES
PRESSURE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv High pressure behavior of SnO2 nanoparticles of 3nm is studied up to 19 GPa using ab initio method. First, elecgtronic strcuture equilibrium configuration, elastic and vibrational properties are performed on nanoparticles with different stoichiometries and at normal external pressure. The results are used to evaluate the contribution of the stoichiometry on the surface energy and on the relative stability for different operation condition of temperatura and oxygen partial pressure. Secondly, in order to get microscopic description of the shell size and nature of the disorder found with Raman Spectrocsopy (RS) in NP of 2.8 nm under high pressure, we introduce in the calculation external non hydrostatic pressure as applied in the RS experiment. The change in the structural properties is analyzed. We calculated for the first time the vibrational density of state of the nanoparticle for different stoiciometries and compared with the Raman spectrum obtained for the same size. The purpose is to know if it is possible to determine the probable stoiciometry of the nanoparticles studied experimentally. In addition, the frequencies of vibration of a free nanoparticle in one spheroidal mode are calculated in the frozen phonon approach.
Fil: Caravaca, Maria de Los Angeles Dominga. Universidad Nacional del Nordeste. Facultad de Ingeniería; Argentina
Fil: Casali, Ricardo Antonio. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina
Fil: Girao, Helainne T.. Université Claude Bernard Lyon 1; Francia
Fil: Cornier, Thibaut. Université Claude Bernard Lyon 1; Francia
Fil: Daniele, Stephane. Université Claude Bernard Lyon 1; Francia
Fil: Debord, Regis. Université Claude Bernard Lyon 1; Francia
Fil: Melinon, Patrice. Université Claude Bernard Lyon 1; Francia
Fil: Ponce Altamirano, Claudio Ariel. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
23rd International Conference on Nanomaterials and Nanotechnology
Londres
Reino Unido
Conference Series LLC
description High pressure behavior of SnO2 nanoparticles of 3nm is studied up to 19 GPa using ab initio method. First, elecgtronic strcuture equilibrium configuration, elastic and vibrational properties are performed on nanoparticles with different stoichiometries and at normal external pressure. The results are used to evaluate the contribution of the stoichiometry on the surface energy and on the relative stability for different operation condition of temperatura and oxygen partial pressure. Secondly, in order to get microscopic description of the shell size and nature of the disorder found with Raman Spectrocsopy (RS) in NP of 2.8 nm under high pressure, we introduce in the calculation external non hydrostatic pressure as applied in the RS experiment. The change in the structural properties is analyzed. We calculated for the first time the vibrational density of state of the nanoparticle for different stoiciometries and compared with the Raman spectrum obtained for the same size. The purpose is to know if it is possible to determine the probable stoiciometry of the nanoparticles studied experimentally. In addition, the frequencies of vibration of a free nanoparticle in one spheroidal mode are calculated in the frozen phonon approach.
publishDate 2018
dc.date.none.fl_str_mv 2018
dc.type.none.fl_str_mv info:eu-repo/semantics/publishedVersion
info:eu-repo/semantics/conferenceObject
Conferencia
Journal
http://purl.org/coar/resource_type/c_5794
info:ar-repo/semantics/documentoDeConferencia
status_str publishedVersion
format conferenceObject
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/154123
Study of Electronic, Thermodynamic and Vibrational Properties of SnO2 Nanoparticles with Different Stoichiometries and Effect of Nonhydrostatic Pressure; 23rd International Conference on Nanomaterials and Nanotechnology; Londres; Reino Unido; 2018; 88-88
2324-8777
CONICET Digital
CONICET
url http://hdl.handle.net/11336/154123
identifier_str_mv Study of Electronic, Thermodynamic and Vibrational Properties of SnO2 Nanoparticles with Different Stoichiometries and Effect of Nonhydrostatic Pressure; 23rd International Conference on Nanomaterials and Nanotechnology; Londres; Reino Unido; 2018; 88-88
2324-8777
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://nanomaterials.insightconferences.com/2018
info:eu-repo/semantics/altIdentifier/doi/10.4172/2324-8777-C1-021
info:eu-repo/semantics/altIdentifier/url/https://www.scitechnol.com/archive-nanomaterials-molecular-nanotechnology.php
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.coverage.none.fl_str_mv Internacional
dc.publisher.none.fl_str_mv SciTechnol
publisher.none.fl_str_mv SciTechnol
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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