Estudos de primeiros princípios do grafeno interagindo com clusters de dióxido de titânio
Ano de defesa: | 2018 |
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Autor(a) principal: | |
Orientador(a): | |
Banca de defesa: | , |
Tipo de documento: | Dissertação |
Tipo de acesso: | Acesso aberto |
Idioma: | por |
Instituição de defesa: |
Universidade Franciscana
|
Programa de Pós-Graduação: |
Programa de Pós-Graduação em Nanociências
|
Departamento: |
Biociências e Nanomateriais
|
País: |
Brasil
|
Palavras-chave em Português: | |
Palavras-chave em Inglês: | |
Área do conhecimento CNPq: | |
Link de acesso: | http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/729 |
Resumo: | Recent studies demonstrate the effectiveness of nanostructures in dentistry. Some applications reduce physiological implications, such as the non-acceptance of a dental implant by the body. A promising nanostructure in several areas of knowledge that has been little explored for this purpose is graphene. In this work, we studied the interaction of adsorbed graphene with phosphorus (P), silver (Ag) and calcium (Ca) atoms with titanium dioxide clusters (TiO2), with nomenclature (TiO2)n, with n varying from 1 to 3. The aim of this study is to identify systems that are relevant to the area of implantology, i. e., nanosystems that could facilitate the adhesion of the implant to the organism. The dopant atoms were chosen because of their biocompatibility with bone tissue (P and Ca) and antibacterial properties (Ag). The clusters of TiO2 were used to mimic the oxide that is usually formed on titanium implants. For this, we performed calculations of first principles, based on the Density Functional Theory, as implemented in the SIESTA code. The exchange and correlation potential was treated within the generalized gradient approximation and the description of the valence electrons was done using the pseudopotential method. The results showed that the interaction of graphene adsorbed with calcium with TiO2 clusters is the most promising system that meets the purposes of the work. The adsorption energies for this case vary from 2.41 eV to 4.70 eV, indicating a strong interaction. In the case of silver-adsorbed graphene, the adsorption energies are lower, but still characterize a strong interaction, which varies from 1.31 eV for the cluster with n = 2 and 2.05 eV for the cluster with n = 3. For the cluster with n = 1, the value found for the adsorption energy was 1.92 eV. The system that was not relevant to the objectives of this work was the graphene adsorbed with phosphorus interacting with the clusters. In this case, the adsorption energies were high, 3.42 eV for (TiO2)1, and 2.16 eV for (TiO2)3, however, we observed that the cluster removed the atoms adsorbed from the graphene. For the cluster (TiO2)2, the interaction was weak, with an adsorption energy of 0.46 eV. These results, while theoretical, show that graphene can be a potential candidate for the creation of thin films to be used in the coating of titanium implants. |
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Santos, Cláudia Lange dosRossato, JussaneAnversa, JonasSagrillo, Michele RoratoJúnior, José Solon da Silva2019-04-23T13:48:56Z2018-03-28Júnior, José Solon da Silva. Estudos de primeiros princípios do grafeno interagindo com clusters de dióxido de titânio. 2018. 83f. Dissertação( Programa de Pós-Graduação em Nanociências) - Universidade Franciscana, Santa Maria - RS .http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/729Recent studies demonstrate the effectiveness of nanostructures in dentistry. Some applications reduce physiological implications, such as the non-acceptance of a dental implant by the body. A promising nanostructure in several areas of knowledge that has been little explored for this purpose is graphene. In this work, we studied the interaction of adsorbed graphene with phosphorus (P), silver (Ag) and calcium (Ca) atoms with titanium dioxide clusters (TiO2), with nomenclature (TiO2)n, with n varying from 1 to 3. The aim of this study is to identify systems that are relevant to the area of implantology, i. e., nanosystems that could facilitate the adhesion of the implant to the organism. The dopant atoms were chosen because of their biocompatibility with bone tissue (P and Ca) and antibacterial properties (Ag). The clusters of TiO2 were used to mimic the oxide that is usually formed on titanium implants. For this, we performed calculations of first principles, based on the Density Functional Theory, as implemented in the SIESTA code. The exchange and correlation potential was treated within the generalized gradient approximation and the description of the valence electrons was done using the pseudopotential method. The results showed that the interaction of graphene adsorbed with calcium with TiO2 clusters is the most promising system that meets the purposes of the work. The adsorption energies for this case vary from 2.41 eV to 4.70 eV, indicating a strong interaction. In the case of silver-adsorbed graphene, the adsorption energies are lower, but still characterize a strong interaction, which varies from 1.31 eV for the cluster with n = 2 and 2.05 eV for the cluster with n = 3. For the cluster with n = 1, the value found for the adsorption energy was 1.92 eV. The system that was not relevant to the objectives of this work was the graphene adsorbed with phosphorus interacting with the clusters. In this case, the adsorption energies were high, 3.42 eV for (TiO2)1, and 2.16 eV for (TiO2)3, however, we observed that the cluster removed the atoms adsorbed from the graphene. For the cluster (TiO2)2, the interaction was weak, with an adsorption energy of 0.46 eV. These results, while theoretical, show that graphene can be a potential candidate for the creation of thin films to be used in the coating of titanium implants.Estudos recentes demonstram a eficácia do emprego de nanoestruturas na odontologia. Certas aplicações reduzem implicações fisiológicas como, por exemplo, a não aceitação de um implante dentário pelo organismo. Uma nanoestrutura promissora em várias áreas do conhecimento e que tem sido pouco explorada para este fim, é o grafeno. Assim, neste trabalho, estudamos a interação do grafeno adsorvido com átomos fósforo (P), prata (Ag) e cálcio (Ca) com clusters de dióxido de titânio (TiO2), com nomenclatura (TiO2)n, onde n varia de 1 a 3. O objetivo desse estudo consiste em apontar sistemas que sejam relevantes para a área de implantodontia, ou seja, nanosistemas que pudessem facilitar a adesão do implante ao organismo. Os átomos dopantes foram escolhidos por apresentar biocompatibilidade com o tecido ósseo (P e Ca) e propriedades antibactericidas (Ag). Já os clusters de TiO2 foram utilizados com o intuito de mimetizar o óxido que geralmente se forma sobre os implantes de titânio. Para isso, realizamos cálculos de primeiros princípios, baseados na Teoria do Funcional da Densidade, conforme implementado no código SIESTA. O potencial de troca e correlação foi tratado dentro da aproximação do gradiente generalizado e a descrição dos elétrons de valência foi feita utilizando o método de pseudopotenciais. Os resultados obtidos mostraram que a interação do grafeno adsorvido com cálcio com os clusters de TiO2, é o sistema mais promissor que atende os propósitos do trabalho. As energias de adsorção para esse caso variam de 2,41 eV a 4,70 eV, indicando uma interação forte. Já para o caso do grafeno adsorvido com prata, as energias de adsorção são mais baixas, mas ainda assim caracterizando uma interação forte, as quais variam de 1,31 eV para o cluster com n = 2 e 2,05 eV para o cluster com n = 3. Para o cluster com n = 1, o valor encontrado para a energia de adsorção foi de 1,92 eV. O sistema que não se mostrou relevante para os objetivos do trabalho foi o grafeno adsorvido com fósforo interagindo com os clusters. Nesse caso, as energias de adsorção foram altas, 3,42 eV para o (TiO2)1, e 2,16 eV para o (TiO2)3, porém, observamos que o cluster afastou o átomos adsorvido do grafeno. Para o cluster (TiO2)2, a interação foi fraca, com uma energia de adsorção de 0,46 eV. Esses resultados, embora teóricos, mostram que o grafeno pode ser um candidato potencial para a criação de filmes finos, a serem utilizados no revestimento de implantes de titânio.Submitted by MARCIA ROVADOSCHI (marciar@unifra.br) on 2019-04-23T13:48:56Z No. of bitstreams: 2 Dissertacao_JoseSolonDaSilvaJunior.pdf: 4702814 bytes, checksum: f3853067fbfa9aca7b0ecd88eaf5c6e9 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5)Made available in DSpace on 2019-04-23T13:48:56Z (GMT). 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dc.title.por.fl_str_mv |
Estudos de primeiros princípios do grafeno interagindo com clusters de dióxido de titânio |
title |
Estudos de primeiros princípios do grafeno interagindo com clusters de dióxido de titânio |
spellingShingle |
Estudos de primeiros princípios do grafeno interagindo com clusters de dióxido de titânio Júnior, José Solon da Silva clusters de dióxido de titânio, implantodontia, grafeno, simulação computacional titanium dioxide clusters, implantology, graphene, computational simulation. Nanociências |
title_short |
Estudos de primeiros princípios do grafeno interagindo com clusters de dióxido de titânio |
title_full |
Estudos de primeiros princípios do grafeno interagindo com clusters de dióxido de titânio |
title_fullStr |
Estudos de primeiros princípios do grafeno interagindo com clusters de dióxido de titânio |
title_full_unstemmed |
Estudos de primeiros princípios do grafeno interagindo com clusters de dióxido de titânio |
title_sort |
Estudos de primeiros princípios do grafeno interagindo com clusters de dióxido de titânio |
author |
Júnior, José Solon da Silva |
author_facet |
Júnior, José Solon da Silva |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
Santos, Cláudia Lange dos |
dc.contributor.advisor-co1.fl_str_mv |
Rossato, Jussane |
dc.contributor.referee1.fl_str_mv |
Anversa, Jonas |
dc.contributor.referee2.fl_str_mv |
Sagrillo, Michele Rorato |
dc.contributor.author.fl_str_mv |
Júnior, José Solon da Silva |
contributor_str_mv |
Santos, Cláudia Lange dos Rossato, Jussane Anversa, Jonas Sagrillo, Michele Rorato |
dc.subject.por.fl_str_mv |
clusters de dióxido de titânio, implantodontia, grafeno, simulação computacional |
topic |
clusters de dióxido de titânio, implantodontia, grafeno, simulação computacional titanium dioxide clusters, implantology, graphene, computational simulation. Nanociências |
dc.subject.eng.fl_str_mv |
titanium dioxide clusters, implantology, graphene, computational simulation. |
dc.subject.cnpq.fl_str_mv |
Nanociências |
description |
Recent studies demonstrate the effectiveness of nanostructures in dentistry. Some applications reduce physiological implications, such as the non-acceptance of a dental implant by the body. A promising nanostructure in several areas of knowledge that has been little explored for this purpose is graphene. In this work, we studied the interaction of adsorbed graphene with phosphorus (P), silver (Ag) and calcium (Ca) atoms with titanium dioxide clusters (TiO2), with nomenclature (TiO2)n, with n varying from 1 to 3. The aim of this study is to identify systems that are relevant to the area of implantology, i. e., nanosystems that could facilitate the adhesion of the implant to the organism. The dopant atoms were chosen because of their biocompatibility with bone tissue (P and Ca) and antibacterial properties (Ag). The clusters of TiO2 were used to mimic the oxide that is usually formed on titanium implants. For this, we performed calculations of first principles, based on the Density Functional Theory, as implemented in the SIESTA code. The exchange and correlation potential was treated within the generalized gradient approximation and the description of the valence electrons was done using the pseudopotential method. The results showed that the interaction of graphene adsorbed with calcium with TiO2 clusters is the most promising system that meets the purposes of the work. The adsorption energies for this case vary from 2.41 eV to 4.70 eV, indicating a strong interaction. In the case of silver-adsorbed graphene, the adsorption energies are lower, but still characterize a strong interaction, which varies from 1.31 eV for the cluster with n = 2 and 2.05 eV for the cluster with n = 3. For the cluster with n = 1, the value found for the adsorption energy was 1.92 eV. The system that was not relevant to the objectives of this work was the graphene adsorbed with phosphorus interacting with the clusters. In this case, the adsorption energies were high, 3.42 eV for (TiO2)1, and 2.16 eV for (TiO2)3, however, we observed that the cluster removed the atoms adsorbed from the graphene. For the cluster (TiO2)2, the interaction was weak, with an adsorption energy of 0.46 eV. These results, while theoretical, show that graphene can be a potential candidate for the creation of thin films to be used in the coating of titanium implants. |
publishDate |
2018 |
dc.date.issued.fl_str_mv |
2018-03-28 |
dc.date.accessioned.fl_str_mv |
2019-04-23T13:48:56Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/masterThesis |
format |
masterThesis |
status_str |
publishedVersion |
dc.identifier.citation.fl_str_mv |
Júnior, José Solon da Silva. Estudos de primeiros princípios do grafeno interagindo com clusters de dióxido de titânio. 2018. 83f. Dissertação( Programa de Pós-Graduação em Nanociências) - Universidade Franciscana, Santa Maria - RS . |
dc.identifier.uri.fl_str_mv |
http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/729 |
identifier_str_mv |
Júnior, José Solon da Silva. Estudos de primeiros princípios do grafeno interagindo com clusters de dióxido de titânio. 2018. 83f. Dissertação( Programa de Pós-Graduação em Nanociências) - Universidade Franciscana, Santa Maria - RS . |
url |
http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/729 |
dc.language.iso.fl_str_mv |
por |
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por |
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http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess |
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Universidade Franciscana |
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Programa de Pós-Graduação em Nanociências |
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UFN |
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Brasil |
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Biociências e Nanomateriais |
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Universidade Franciscana |
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