Avaliação da estrutura eletrônica da fase monoclinica do óxido de nióbio com base no uso de diferentes funcionais de densidade
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | , , , , , |
Tipo de documento: | Artigo |
Idioma: | por |
Título da fonte: | Repositório Institucional da UTFPR (da Universidade Tecnológica Federal do Paraná (RIUT)) |
Texto Completo: | http://repositorio.utfpr.edu.br/jspui/handle/1/28689 http://dx.doi.org/10.21577/0100-4042.20170779 |
Resumo: | Niobium oxides, Nb2O5, are considered semiconductor materials with very attractive physical and chemical properties for applications in many areas, such as catalysis, sensors, medical, aerospace, etc. Especially, the characterization of Nb2O5-based nanostructures with monoclinic structure has received much attention in recent years. However, despite the great importance of this system, some of its fundamentals properties are still not fully understood. Hence, this work aims to apply the theoretical methodologies through Density Functional Theory (DFT) calculations in periodic models based on the use of different density functionals (like B1WC, B3PW, B3LYP, PBE0, PBESOL0, SOGGAXC, and WC1LYP) to investigate the physical and chemical properties of the monoclinic structure of Nb2O5. The band structures, energy bandgap, density of state, and vibrational properties, as well as order-disorder effects on the monoclinic structure of Nb2O5 are investigated in this study. Our theoretical results show a better agreement with experimental data for the B3LYP functional and hence lead to new perspectives on the deeper physicochemical understanding of the monoclinic Nb2O5. From these computational tools, it is possible to unravel the relations between structure and properties, which may contribute to the future development of new devices and applications based on these materials. |
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2022-05-27T22:08:46Z2022-05-27T22:08:46Z2021ODY, Kamila da Silva et al. Avaliação da estrutura eletrônica da fase monoclinica do óxido de nióbio com base no uso de diferentes funcionais de densidade. Química Nova, São Paulo, v. 44, n. 9, p. 1124-1131, 2021. Disponível em: http://quimicanova.sbq.org.br/detalhe_artigo.asp?id=9332. Acesso em: 27 maio 2022.1678-7064http://repositorio.utfpr.edu.br/jspui/handle/1/28689http://dx.doi.org/10.21577/0100-4042.20170779Niobium oxides, Nb2O5, are considered semiconductor materials with very attractive physical and chemical properties for applications in many areas, such as catalysis, sensors, medical, aerospace, etc. Especially, the characterization of Nb2O5-based nanostructures with monoclinic structure has received much attention in recent years. However, despite the great importance of this system, some of its fundamentals properties are still not fully understood. Hence, this work aims to apply the theoretical methodologies through Density Functional Theory (DFT) calculations in periodic models based on the use of different density functionals (like B1WC, B3PW, B3LYP, PBE0, PBESOL0, SOGGAXC, and WC1LYP) to investigate the physical and chemical properties of the monoclinic structure of Nb2O5. The band structures, energy bandgap, density of state, and vibrational properties, as well as order-disorder effects on the monoclinic structure of Nb2O5 are investigated in this study. Our theoretical results show a better agreement with experimental data for the B3LYP functional and hence lead to new perspectives on the deeper physicochemical understanding of the monoclinic Nb2O5. From these computational tools, it is possible to unravel the relations between structure and properties, which may contribute to the future development of new devices and applications based on these materials.porQuímica Novahttp://quimicanova.sbq.org.br/detalhe_artigo.asp?id=9332http://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessCNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICANióbioEstrutura eletrônicaQuímica - DensidadeNiobiumElectronic structureChemistry - DensityAvaliação da estrutura eletrônica da fase monoclinica do óxido de nióbio com base no uso de diferentes funcionais de densidadeAssessment of the electronic structure of the monoclinic phase of niobium oxide based on the use of different density functionalsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleLondrinaBrasil449Ody, Kamila da SilvaJesus, João Paulo Almirão deCava, Carlos EduardoAlbuquerque, Anderson dos ReisMaia, Ary da SilvaSambrano, Julio RicardoLa Porta, Felipe de Almeidareponame:Repositório Institucional da UTFPR (da Universidade Tecnológica Federal do Paraná (RIUT))instname:Universidade Tecnológica Federal do Paraná (UTFPR)instacron:UTFPRORIGINALestruturaeletronicaoxidoniobio.pdfestruturaeletronicaoxidoniobio.pdfapplication/pdf1934635http://repositorio.utfpr.edu.br:8080/jspui/bitstream/1/28689/1/estruturaeletronicaoxidoniobio.pdf72a82c4e0f10e8a4acfb3153b01a422bMD51CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8908http://repositorio.utfpr.edu.br:8080/jspui/bitstream/1/28689/2/license_rdf0175ea4a2d4caec4bbcc37e300941108MD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81290http://repositorio.utfpr.edu.br:8080/jspui/bitstream/1/28689/3/license.txtb9d82215ab23456fa2d8b49c5df1b95bMD53TEXTestruturaeletronicaoxidoniobio.pdf.txtestruturaeletronicaoxidoniobio.pdf.txtExtracted texttext/plain32808http://repositorio.utfpr.edu.br:8080/jspui/bitstream/1/28689/4/estruturaeletronicaoxidoniobio.pdf.txta31da75e324d65d6f23ea13a9b5caab8MD54THUMBNAILestruturaeletronicaoxidoniobio.pdf.jpgestruturaeletronicaoxidoniobio.pdf.jpgGenerated Thumbnailimage/jpeg1677http://repositorio.utfpr.edu.br:8080/jspui/bitstream/1/28689/5/estruturaeletronicaoxidoniobio.pdf.jpg57e07c3b52e57129deac0e2d958c1bbfMD551/286892022-05-28 03:08:00.386oai:repositorio.utfpr.edu.br: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ório de PublicaçõesPUBhttp://repositorio.utfpr.edu.br:8080/oai/requestopendoar:2022-05-28T06:08Repositório Institucional da UTFPR (da Universidade Tecnológica Federal do Paraná (RIUT)) - Universidade Tecnológica Federal do Paraná (UTFPR)false |
dc.title.pt_BR.fl_str_mv |
Avaliação da estrutura eletrônica da fase monoclinica do óxido de nióbio com base no uso de diferentes funcionais de densidade |
dc.title.alternative.pt_BR.fl_str_mv |
Assessment of the electronic structure of the monoclinic phase of niobium oxide based on the use of different density functionals |
title |
Avaliação da estrutura eletrônica da fase monoclinica do óxido de nióbio com base no uso de diferentes funcionais de densidade |
spellingShingle |
Avaliação da estrutura eletrônica da fase monoclinica do óxido de nióbio com base no uso de diferentes funcionais de densidade Ody, Kamila da Silva CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA Nióbio Estrutura eletrônica Química - Densidade Niobium Electronic structure Chemistry - Density |
title_short |
Avaliação da estrutura eletrônica da fase monoclinica do óxido de nióbio com base no uso de diferentes funcionais de densidade |
title_full |
Avaliação da estrutura eletrônica da fase monoclinica do óxido de nióbio com base no uso de diferentes funcionais de densidade |
title_fullStr |
Avaliação da estrutura eletrônica da fase monoclinica do óxido de nióbio com base no uso de diferentes funcionais de densidade |
title_full_unstemmed |
Avaliação da estrutura eletrônica da fase monoclinica do óxido de nióbio com base no uso de diferentes funcionais de densidade |
title_sort |
Avaliação da estrutura eletrônica da fase monoclinica do óxido de nióbio com base no uso de diferentes funcionais de densidade |
author |
Ody, Kamila da Silva |
author_facet |
Ody, Kamila da Silva Jesus, João Paulo Almirão de Cava, Carlos Eduardo Albuquerque, Anderson dos Reis Maia, Ary da Silva Sambrano, Julio Ricardo La Porta, Felipe de Almeida |
author_role |
author |
author2 |
Jesus, João Paulo Almirão de Cava, Carlos Eduardo Albuquerque, Anderson dos Reis Maia, Ary da Silva Sambrano, Julio Ricardo La Porta, Felipe de Almeida |
author2_role |
author author author author author author |
dc.contributor.author.fl_str_mv |
Ody, Kamila da Silva Jesus, João Paulo Almirão de Cava, Carlos Eduardo Albuquerque, Anderson dos Reis Maia, Ary da Silva Sambrano, Julio Ricardo La Porta, Felipe de Almeida |
dc.subject.cnpq.fl_str_mv |
CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA |
topic |
CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA Nióbio Estrutura eletrônica Química - Densidade Niobium Electronic structure Chemistry - Density |
dc.subject.por.fl_str_mv |
Nióbio Estrutura eletrônica Química - Densidade Niobium Electronic structure Chemistry - Density |
description |
Niobium oxides, Nb2O5, are considered semiconductor materials with very attractive physical and chemical properties for applications in many areas, such as catalysis, sensors, medical, aerospace, etc. Especially, the characterization of Nb2O5-based nanostructures with monoclinic structure has received much attention in recent years. However, despite the great importance of this system, some of its fundamentals properties are still not fully understood. Hence, this work aims to apply the theoretical methodologies through Density Functional Theory (DFT) calculations in periodic models based on the use of different density functionals (like B1WC, B3PW, B3LYP, PBE0, PBESOL0, SOGGAXC, and WC1LYP) to investigate the physical and chemical properties of the monoclinic structure of Nb2O5. The band structures, energy bandgap, density of state, and vibrational properties, as well as order-disorder effects on the monoclinic structure of Nb2O5 are investigated in this study. Our theoretical results show a better agreement with experimental data for the B3LYP functional and hence lead to new perspectives on the deeper physicochemical understanding of the monoclinic Nb2O5. From these computational tools, it is possible to unravel the relations between structure and properties, which may contribute to the future development of new devices and applications based on these materials. |
publishDate |
2021 |
dc.date.issued.fl_str_mv |
2021 |
dc.date.accessioned.fl_str_mv |
2022-05-27T22:08:46Z |
dc.date.available.fl_str_mv |
2022-05-27T22:08:46Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.citation.fl_str_mv |
ODY, Kamila da Silva et al. Avaliação da estrutura eletrônica da fase monoclinica do óxido de nióbio com base no uso de diferentes funcionais de densidade. Química Nova, São Paulo, v. 44, n. 9, p. 1124-1131, 2021. Disponível em: http://quimicanova.sbq.org.br/detalhe_artigo.asp?id=9332. Acesso em: 27 maio 2022. |
dc.identifier.uri.fl_str_mv |
http://repositorio.utfpr.edu.br/jspui/handle/1/28689 |
dc.identifier.issn.pt_BR.fl_str_mv |
1678-7064 |
dc.identifier.doi.pt_BR.fl_str_mv |
http://dx.doi.org/10.21577/0100-4042.20170779 |
identifier_str_mv |
ODY, Kamila da Silva et al. Avaliação da estrutura eletrônica da fase monoclinica do óxido de nióbio com base no uso de diferentes funcionais de densidade. Química Nova, São Paulo, v. 44, n. 9, p. 1124-1131, 2021. Disponível em: http://quimicanova.sbq.org.br/detalhe_artigo.asp?id=9332. Acesso em: 27 maio 2022. 1678-7064 |
url |
http://repositorio.utfpr.edu.br/jspui/handle/1/28689 http://dx.doi.org/10.21577/0100-4042.20170779 |
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por |
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por |
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Química Nova |
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http://quimicanova.sbq.org.br/detalhe_artigo.asp?id=9332 |
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http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess |
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http://creativecommons.org/licenses/by/4.0/ |
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