Morfologia e propriedades estruturais de óxidos metálicos complexos: um enfoque teórico e experimental
Autor(a) principal: | |
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Data de Publicação: | 2018 |
Tipo de documento: | Tese |
Idioma: | esp |
Título da fonte: | Repositório Institucional da UFSCAR |
Texto Completo: | https://repositorio.ufscar.br/handle/ufscar/10454 |
Resumo: | Design, control and direct characterization of the properties of the surfaces are prerequisites for all practical applications of (nano) materials. Within this context, the present doctoral thesis is an experimental and theoretical work on the morphology, structure, electronic and optical properties of materials based on complex metal oxides: BaWO4, BaMoO4, solid solution BaW1-xMoxO4 (x= 0, 0.25, 0.50, 0.75 and 1), CaMoO4, ZnMoO4, ZnMoO4:Eu3+, CaZrO3 and CaZrO3:Eu3+, which constitute the systems studied in this Doctoral Thesis. In Chapter 1 of the introduction, we begin by highlighting the importance of combining theory, simulation and experiment in the study of materials, then we present a general view on the concept of morphology in particular, how to obtain it theoretically using Wulff's construction. Chapter 2 presents the theoretical methods and computational simulations, explaining how we characterize the excited electronic states and calculate the structural, electronic and optical properties. The motivations and objectives of this work are listed in Chapter 3. Chapter 4 presents, analyzes and discusses the obtained results, which were carried out in collaboration with the Center de Desenvolvimento de Materiais Funcionais (CDMF), at the Federal University of São Carlos (UFSCar) and in collaboration with the Laboratório de Síntese Química de Materiais (LSQM), in the Department of Matters of the Federal University of Rio Grande do Norte (UFRN), while The general conclusions are summarized in Chapter 5, along with the topics that could be the continuation of this work. Below is a summary, written in Portuguese, in order to comply with the regulations of the “co-tutela” agreement. |
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Oliveira, Marisa Carvalho deSilva, Elson Longo dahttp://lattes.cnpq.br/9848311210578810Bort, Juan AndresEdo, Lourdes Graciahttp://lattes.cnpq.br/15900090419854492018-09-11T17:54:06Z2018-09-11T17:54:06Z2018-07-18OLIVEIRA, Marisa Carvalho de. Morfologia e propriedades estruturais de óxidos metálicos complexos: um enfoque teórico e experimental. 2018. Tese (Doutorado em Química) – Universidade Federal de São Carlos, São Carlos, 2018. Disponível em: https://repositorio.ufscar.br/handle/ufscar/10454.https://repositorio.ufscar.br/handle/ufscar/10454Design, control and direct characterization of the properties of the surfaces are prerequisites for all practical applications of (nano) materials. Within this context, the present doctoral thesis is an experimental and theoretical work on the morphology, structure, electronic and optical properties of materials based on complex metal oxides: BaWO4, BaMoO4, solid solution BaW1-xMoxO4 (x= 0, 0.25, 0.50, 0.75 and 1), CaMoO4, ZnMoO4, ZnMoO4:Eu3+, CaZrO3 and CaZrO3:Eu3+, which constitute the systems studied in this Doctoral Thesis. In Chapter 1 of the introduction, we begin by highlighting the importance of combining theory, simulation and experiment in the study of materials, then we present a general view on the concept of morphology in particular, how to obtain it theoretically using Wulff's construction. Chapter 2 presents the theoretical methods and computational simulations, explaining how we characterize the excited electronic states and calculate the structural, electronic and optical properties. The motivations and objectives of this work are listed in Chapter 3. Chapter 4 presents, analyzes and discusses the obtained results, which were carried out in collaboration with the Center de Desenvolvimento de Materiais Funcionais (CDMF), at the Federal University of São Carlos (UFSCar) and in collaboration with the Laboratório de Síntese Química de Materiais (LSQM), in the Department of Matters of the Federal University of Rio Grande do Norte (UFRN), while The general conclusions are summarized in Chapter 5, along with the topics that could be the continuation of this work. Below is a summary, written in Portuguese, in order to comply with the regulations of the “co-tutela” agreement.O design, controle e caracterização direta das propriedades das superfícies são pré-requisitos para todas as aplicações práticas de (nano) materiais. Dentro deste contexto, esta tese é um trabalho teórico e experimental sobre a morfologia, estrutura, propriedades eletrônicas e ópticas dos materiais à base de óxidos metálicos complexos: BaWO4, BaMoO4, solução sólida BaW1-xMoxO4 (x = 0, 0,25, 0,50, 0,75 e 1), CaMoO4, ZnMoO4, ZnMoO4: Eu3 +, CaZrO3 e CaZrO3: Eu3 +, constitui os sistemas estudados neste Tese de Doutorado. Capítulo 1 introdução começa destacando a importância de combinar teoria, simulação e experiência no estudo de materiais, em seguida, uma vista geral do conceito de morfologia em especial como obter teoricamente usando a construção Wulff é apresentado. No Capítulo 2, os métodos teóricos e simulações computacionais são apresentados, explicando como estados eletrônicos excitados caracterizar e calcular as propriedades estruturais, eletrônicas e ópticas. As motivações e objetivos deste estudo estão listados no Capítulo 3. Capítulo 4 apresentado, analisado e os resultados, que foram realizadas em colaboração com o centro de Materiais Desenvolvimento Funcionais (CDMF) da Universidade Federal de são Carlos (UFSCar) e do laboratório de Síntese Química Materiais (LSQM) Departamento de Materiais da Universidade Federal do Rio Grande do Norte (UFRN), enquanto as conclusões gerais são resumidas no Capítulo 5, juntamente com itens o que poderia ser a continuação deste trabalho. Abaixo está um resumo, escrito em Português, a fim de cumprir os regulamentos do contrato de co-proteção.OutraespUniversidade Federal de São CarlosCâmpus São CarlosPrograma de Pós-Graduação em Química - PPGQUFSCarMorfologiaConstrução de WulffDFTTeoria e experimentoConstrucción de WulffTeoría y experimentoMorphologyWulff constructionTheory and experimentCrystalCIENCIAS EXATAS E DA TERRA::QUIMICA::FISICO-QUIMICAMorfologia e propriedades estruturais de óxidos metálicos complexos: um enfoque teórico e experimentalMorfología y propiedades estructurales de óxidos metálicos complejos: un enfoque teórico y experimentalinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/doctoralThesisOnlineinfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFSCARinstname:Universidade Federal de São Carlos (UFSCAR)instacron:UFSCARORIGINAL09-09-18 inicio-merged.pdf09-09-18 inicio-merged.pdftese completaapplication/pdf43618864https://{{ getenv "DSPACE_HOST" "repositorio.ufscar.br" }}/bitstream/ufscar/10454/2/09-09-18%20inicio-merged.pdf1fcbad7f2fe4c85663bd817e4cd47248MD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81957https://{{ getenv "DSPACE_HOST" "repositorio.ufscar.br" }}/bitstream/ufscar/10454/5/license.txtae0398b6f8b235e40ad82cba6c50031dMD55TEXT09-09-18 inicio-merged.pdf.txt09-09-18 inicio-merged.pdf.txtExtracted texttext/plain177531https://{{ getenv "DSPACE_HOST" "repositorio.ufscar.br" }}/bitstream/ufscar/10454/6/09-09-18%20inicio-merged.pdf.txt229c54fb79be5d6edb5fc49129d1ee56MD56THUMBNAIL09-09-18 inicio-merged.pdf.jpg09-09-18 inicio-merged.pdf.jpgIM Thumbnailimage/jpeg5891https://{{ getenv "DSPACE_HOST" "repositorio.ufscar.br" }}/bitstream/ufscar/10454/7/09-09-18%20inicio-merged.pdf.jpg457de49e197fad9cd0efdfcc14fa79c6MD57ufscar/104542020-01-24 20:33:23.724oai:repositorio.ufscar.br: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Repositório InstitucionalPUBhttps://repositorio.ufscar.br/oai/requestopendoar:43222020-01-24T20:33:23Repositório Institucional da UFSCAR - Universidade Federal de São Carlos (UFSCAR)false |
dc.title.por.fl_str_mv |
Morfologia e propriedades estruturais de óxidos metálicos complexos: um enfoque teórico e experimental |
dc.title.alternative.spa.fl_str_mv |
Morfología y propiedades estructurales de óxidos metálicos complejos: un enfoque teórico y experimental |
title |
Morfologia e propriedades estruturais de óxidos metálicos complexos: um enfoque teórico e experimental |
spellingShingle |
Morfologia e propriedades estruturais de óxidos metálicos complexos: um enfoque teórico e experimental Oliveira, Marisa Carvalho de Morfologia Construção de Wulff DFT Teoria e experimento Construcción de Wulff Teoría y experimento Morphology Wulff construction Theory and experiment Crystal CIENCIAS EXATAS E DA TERRA::QUIMICA::FISICO-QUIMICA |
title_short |
Morfologia e propriedades estruturais de óxidos metálicos complexos: um enfoque teórico e experimental |
title_full |
Morfologia e propriedades estruturais de óxidos metálicos complexos: um enfoque teórico e experimental |
title_fullStr |
Morfologia e propriedades estruturais de óxidos metálicos complexos: um enfoque teórico e experimental |
title_full_unstemmed |
Morfologia e propriedades estruturais de óxidos metálicos complexos: um enfoque teórico e experimental |
title_sort |
Morfologia e propriedades estruturais de óxidos metálicos complexos: um enfoque teórico e experimental |
author |
Oliveira, Marisa Carvalho de |
author_facet |
Oliveira, Marisa Carvalho de |
author_role |
author |
dc.contributor.authorlattes.por.fl_str_mv |
http://lattes.cnpq.br/1590009041985449 |
dc.contributor.author.fl_str_mv |
Oliveira, Marisa Carvalho de |
dc.contributor.advisor1.fl_str_mv |
Silva, Elson Longo da |
dc.contributor.advisor1Lattes.fl_str_mv |
http://lattes.cnpq.br/9848311210578810 |
dc.contributor.advisor-co1.fl_str_mv |
Bort, Juan Andres Edo, Lourdes Gracia |
contributor_str_mv |
Silva, Elson Longo da Bort, Juan Andres Edo, Lourdes Gracia |
dc.subject.por.fl_str_mv |
Morfologia Construção de Wulff DFT Teoria e experimento |
topic |
Morfologia Construção de Wulff DFT Teoria e experimento Construcción de Wulff Teoría y experimento Morphology Wulff construction Theory and experiment Crystal CIENCIAS EXATAS E DA TERRA::QUIMICA::FISICO-QUIMICA |
dc.subject.spa.fl_str_mv |
Construcción de Wulff Teoría y experimento |
dc.subject.eng.fl_str_mv |
Morphology Wulff construction Theory and experiment Crystal |
dc.subject.cnpq.fl_str_mv |
CIENCIAS EXATAS E DA TERRA::QUIMICA::FISICO-QUIMICA |
description |
Design, control and direct characterization of the properties of the surfaces are prerequisites for all practical applications of (nano) materials. Within this context, the present doctoral thesis is an experimental and theoretical work on the morphology, structure, electronic and optical properties of materials based on complex metal oxides: BaWO4, BaMoO4, solid solution BaW1-xMoxO4 (x= 0, 0.25, 0.50, 0.75 and 1), CaMoO4, ZnMoO4, ZnMoO4:Eu3+, CaZrO3 and CaZrO3:Eu3+, which constitute the systems studied in this Doctoral Thesis. In Chapter 1 of the introduction, we begin by highlighting the importance of combining theory, simulation and experiment in the study of materials, then we present a general view on the concept of morphology in particular, how to obtain it theoretically using Wulff's construction. Chapter 2 presents the theoretical methods and computational simulations, explaining how we characterize the excited electronic states and calculate the structural, electronic and optical properties. The motivations and objectives of this work are listed in Chapter 3. Chapter 4 presents, analyzes and discusses the obtained results, which were carried out in collaboration with the Center de Desenvolvimento de Materiais Funcionais (CDMF), at the Federal University of São Carlos (UFSCar) and in collaboration with the Laboratório de Síntese Química de Materiais (LSQM), in the Department of Matters of the Federal University of Rio Grande do Norte (UFRN), while The general conclusions are summarized in Chapter 5, along with the topics that could be the continuation of this work. Below is a summary, written in Portuguese, in order to comply with the regulations of the “co-tutela” agreement. |
publishDate |
2018 |
dc.date.accessioned.fl_str_mv |
2018-09-11T17:54:06Z |
dc.date.available.fl_str_mv |
2018-09-11T17:54:06Z |
dc.date.issued.fl_str_mv |
2018-07-18 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/doctoralThesis |
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doctoralThesis |
status_str |
publishedVersion |
dc.identifier.citation.fl_str_mv |
OLIVEIRA, Marisa Carvalho de. Morfologia e propriedades estruturais de óxidos metálicos complexos: um enfoque teórico e experimental. 2018. Tese (Doutorado em Química) – Universidade Federal de São Carlos, São Carlos, 2018. Disponível em: https://repositorio.ufscar.br/handle/ufscar/10454. |
dc.identifier.uri.fl_str_mv |
https://repositorio.ufscar.br/handle/ufscar/10454 |
identifier_str_mv |
OLIVEIRA, Marisa Carvalho de. Morfologia e propriedades estruturais de óxidos metálicos complexos: um enfoque teórico e experimental. 2018. Tese (Doutorado em Química) – Universidade Federal de São Carlos, São Carlos, 2018. Disponível em: https://repositorio.ufscar.br/handle/ufscar/10454. |
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https://repositorio.ufscar.br/handle/ufscar/10454 |
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esp |
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esp |
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info:eu-repo/semantics/openAccess |
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openAccess |
dc.publisher.none.fl_str_mv |
Universidade Federal de São Carlos Câmpus São Carlos |
dc.publisher.program.fl_str_mv |
Programa de Pós-Graduação em Química - PPGQ |
dc.publisher.initials.fl_str_mv |
UFSCar |
publisher.none.fl_str_mv |
Universidade Federal de São Carlos Câmpus São Carlos |
dc.source.none.fl_str_mv |
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