Estudo da interação de FeCl3 e CrO3 nas superfícies dos Nanotubos de InN e GaP utilizando a Teoria do Funcional da Densidade
Autor(a) principal: | |
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Data de Publicação: | 2019 |
Tipo de documento: | Dissertação |
Idioma: | por |
Título da fonte: | Biblioteca Digital de Teses e Dissertações da UFMA |
Texto Completo: | https://tedebc.ufma.br/jspui/handle/tede/tede/2889 |
Resumo: | This work presents a theoretical study about the nanotubes of InN and GaP interacting with the compounds FeCl3 and CrO3 through first principles simulations, based on density functional theory (DFT). The calculations were performed with the SIESTA code. Structural, energetic and electronic properties of the FeCl3 and CrO3 compounds adsorbed on the InN and GaP nanotubes were analyzed. The results show that the electronic properties of both nanotubes are affected by the interaction of the FeCl3 and CrO3 compounds. After adsorption of FeCl3, it was observed that the energy gap decreased in both nanotubes, due to appearance of defect levels in the region of the energy gap, however when it was adsorbed internally to the GaP nanotube, the system presented a metallic character. With CrO3, there was an increase in the energy gap when it was adsorbed externally to the GaP nanotube, and in the other systems, the energy gap reduced due to displacements of the energy levels of the valence band. The calculations also indicate that both compounds, adsorbed inside and outside the InN and GaP nanotubes, interact through a chemical adsorption process. In addition, it was observed that when FeCl3 is adsorbed on the InN and GaP nanotubes, it acts as a Lewis acid, whereas CrO3 acts as a Lewis base. A study was also performed about the relativistic effects on the In atom of the InN nanotube, and it was verified through comparisons with results found in the literature that the relativistic correction better describes the electronic properties of this material, but does not alter the trends found in the studied systems. |
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VARELA JÚNIOR, Jaldyr de Jesus Gomes666873223-20http://lattes.cnpq.br/5125904184711352GUERINI, Silvete Coradi59914424015http://lattes.cnpq.br/0527275499843168VARELA JÚNIOR, Jaldyr de Jesus Gomes666873223-20http://lattes.cnpq.br/5125904184711352BEZERRA, Cícero Wellington Britohttp://lattes.cnpq.br/1474300723265204FIGUEIREDO, Gilvan Pereira de007042093-90http://lattes.cnpq.br/4506399855359348SILVA, Caio Vinícius Caetano Ribeiro da2019-11-07T19:49:49Z2019-08-02SILVA, Caio Vinícius Caetano Ribeiro da. Estudo da interação de FeCl3 e CrO3 nas superfícies dos Nanotubos de InN e GaP utilizando a Teoria do Funcional da Densidade. 2019. 78 f. Dissertação (PROGRAMA DE PÓS-GRADUAÇÃO EM QUÍMICA/CCET) - Universidade Federal do Maranhão, São Luís.https://tedebc.ufma.br/jspui/handle/tede/tede/2889This work presents a theoretical study about the nanotubes of InN and GaP interacting with the compounds FeCl3 and CrO3 through first principles simulations, based on density functional theory (DFT). The calculations were performed with the SIESTA code. Structural, energetic and electronic properties of the FeCl3 and CrO3 compounds adsorbed on the InN and GaP nanotubes were analyzed. The results show that the electronic properties of both nanotubes are affected by the interaction of the FeCl3 and CrO3 compounds. After adsorption of FeCl3, it was observed that the energy gap decreased in both nanotubes, due to appearance of defect levels in the region of the energy gap, however when it was adsorbed internally to the GaP nanotube, the system presented a metallic character. With CrO3, there was an increase in the energy gap when it was adsorbed externally to the GaP nanotube, and in the other systems, the energy gap reduced due to displacements of the energy levels of the valence band. The calculations also indicate that both compounds, adsorbed inside and outside the InN and GaP nanotubes, interact through a chemical adsorption process. In addition, it was observed that when FeCl3 is adsorbed on the InN and GaP nanotubes, it acts as a Lewis acid, whereas CrO3 acts as a Lewis base. A study was also performed about the relativistic effects on the In atom of the InN nanotube, and it was verified through comparisons with results found in the literature that the relativistic correction better describes the electronic properties of this material, but does not alter the trends found in the studied systems.Este trabalho apresenta um estudo teórico a respeito dos nanotubos de InN e GaP interagindo com os compostos FeCl3 e CrO3 através de simulações de primeiros princípios, baseadas na teoria do funcional da densidade (DFT). Os cálculos de simulação foram feitos no programa computacional SIESTA. As propriedades estruturais, energéticas e eletrônicas dos compostos FeCl3 e CrO3 adsorvidos nos nanotubos de InN e GaP foram analisadas. Os resultados mostram que as propriedades eletrônicas de ambos os nanotubos são afetadas pela interação dos compostos FeCl3 e CrO3. Após a adsorção de FeCl3 observou-se que o gap de energia diminuiu em ambos os nanotubos, devido à introdução de níveis de defeitos na região do gap de energia, entretanto quando este foi adsorvido internamente ao nanotubo de GaP, o sistema apresentou caráter metálico. Já com o CrO3, houve um aumento do gap de energia quando ele foi adsorvido externamente ao nanotubo de GaP, e nos demais sistemas, o gap de energia reduziu devido a deslocamentos dos níveis de energia da banda de valência. Os cálculos também indicam que ambos os compostos, adsorvidos tanto no exterior quanto no interior dos nanotubos de InN e de GaP, interagem com o nanotubo através de um processo de adsorção química. Além disso, o FeCl3 quando adsorvido nos nanotubos de InN e GaP se comporta como um ácido de Lewis, enquanto que o CrO3 se comporta como uma base de Lewis. Também foi realizado um estudo sobre os efeitos relativísticos no átomo de In do nanotubo de InN, e verificou-se através de comparações com resultados encontrados na literatura, que a correção relativística descreve melhor as propriedades eletrônicas deste material, mas não altera as tendências encontradas nos sistemas estudados.Submitted by Sheila MONTEIRO (sheila.monteiro@ufma.br) on 2019-11-07T19:49:49Z No. of bitstreams: 1 CAIO-SILVA.pdf: 4411966 bytes, checksum: 1efec7390a473fa027158e2447696320 (MD5)Made available in DSpace on 2019-11-07T19:49:49Z (GMT). No. of bitstreams: 1 CAIO-SILVA.pdf: 4411966 bytes, checksum: 1efec7390a473fa027158e2447696320 (MD5) Previous issue date: 2019-08-02Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPESapplication/pdfporUniversidade Federal do MaranhãoPROGRAMA DE PÓS-GRADUAÇÃO EM QUÍMICA/CCETUFMABrasilDEPARTAMENTO DE QUÍMICA/CCETNanotubos de InNNanotubos de GaPDFTÁcidos e bases de LewisAdsorçãoInN NanotubesGaP NanotubesDFTLewis acids and basesAdsorptionFisico-QuímicaEletroquímicaEstudo da interação de FeCl3 e CrO3 nas superfícies dos Nanotubos de InN e GaP utilizando a Teoria do Funcional da DensidadeStudy of FeCl3 and CrO3 interaction on InN and GaP Nanotube surfaces using Density Functional Theoryinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisinfo:eu-repo/semantics/openAccessreponame:Biblioteca Digital de Teses e Dissertações da UFMAinstname:Universidade Federal do Maranhão (UFMA)instacron:UFMAORIGINALCAIO-SILVA.pdfCAIO-SILVA.pdfapplication/pdf4411966http://tedebc.ufma.br:8080/bitstream/tede/2889/2/CAIO-SILVA.pdf1efec7390a473fa027158e2447696320MD52LICENSElicense.txtlicense.txttext/plain; charset=utf-82255http://tedebc.ufma.br:8080/bitstream/tede/2889/1/license.txt97eeade1fce43278e63fe063657f8083MD51tede/28892019-11-07 16:49:49.486oai:tede2: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Biblioteca Digital de Teses e Dissertaçõeshttps://tedebc.ufma.br/jspui/PUBhttp://tedebc.ufma.br:8080/oai/requestrepositorio@ufma.br||repositorio@ufma.bropendoar:21312019-11-07T19:49:49Biblioteca Digital de Teses e Dissertações da UFMA - Universidade Federal do Maranhão (UFMA)false |
dc.title.por.fl_str_mv |
Estudo da interação de FeCl3 e CrO3 nas superfícies dos Nanotubos de InN e GaP utilizando a Teoria do Funcional da Densidade |
dc.title.alternative.eng.fl_str_mv |
Study of FeCl3 and CrO3 interaction on InN and GaP Nanotube surfaces using Density Functional Theory |
title |
Estudo da interação de FeCl3 e CrO3 nas superfícies dos Nanotubos de InN e GaP utilizando a Teoria do Funcional da Densidade |
spellingShingle |
Estudo da interação de FeCl3 e CrO3 nas superfícies dos Nanotubos de InN e GaP utilizando a Teoria do Funcional da Densidade SILVA, Caio Vinícius Caetano Ribeiro da Nanotubos de InN Nanotubos de GaP DFT Ácidos e bases de Lewis Adsorção InN Nanotubes GaP Nanotubes DFT Lewis acids and bases Adsorption Fisico-Química Eletroquímica |
title_short |
Estudo da interação de FeCl3 e CrO3 nas superfícies dos Nanotubos de InN e GaP utilizando a Teoria do Funcional da Densidade |
title_full |
Estudo da interação de FeCl3 e CrO3 nas superfícies dos Nanotubos de InN e GaP utilizando a Teoria do Funcional da Densidade |
title_fullStr |
Estudo da interação de FeCl3 e CrO3 nas superfícies dos Nanotubos de InN e GaP utilizando a Teoria do Funcional da Densidade |
title_full_unstemmed |
Estudo da interação de FeCl3 e CrO3 nas superfícies dos Nanotubos de InN e GaP utilizando a Teoria do Funcional da Densidade |
title_sort |
Estudo da interação de FeCl3 e CrO3 nas superfícies dos Nanotubos de InN e GaP utilizando a Teoria do Funcional da Densidade |
author |
SILVA, Caio Vinícius Caetano Ribeiro da |
author_facet |
SILVA, Caio Vinícius Caetano Ribeiro da |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
VARELA JÚNIOR, Jaldyr de Jesus Gomes |
dc.contributor.advisor1ID.fl_str_mv |
666873223-20 |
dc.contributor.advisor1Lattes.fl_str_mv |
http://lattes.cnpq.br/5125904184711352 |
dc.contributor.advisor-co1.fl_str_mv |
GUERINI, Silvete Coradi |
dc.contributor.advisor-co1ID.fl_str_mv |
59914424015 |
dc.contributor.advisor-co1Lattes.fl_str_mv |
http://lattes.cnpq.br/0527275499843168 |
dc.contributor.referee1.fl_str_mv |
VARELA JÚNIOR, Jaldyr de Jesus Gomes |
dc.contributor.referee1ID.fl_str_mv |
666873223-20 |
dc.contributor.referee1Lattes.fl_str_mv |
http://lattes.cnpq.br/5125904184711352 |
dc.contributor.referee2.fl_str_mv |
BEZERRA, Cícero Wellington Brito |
dc.contributor.referee2Lattes.fl_str_mv |
http://lattes.cnpq.br/1474300723265204 |
dc.contributor.referee3.fl_str_mv |
FIGUEIREDO, Gilvan Pereira de |
dc.contributor.authorID.fl_str_mv |
007042093-90 |
dc.contributor.authorLattes.fl_str_mv |
http://lattes.cnpq.br/4506399855359348 |
dc.contributor.author.fl_str_mv |
SILVA, Caio Vinícius Caetano Ribeiro da |
contributor_str_mv |
VARELA JÚNIOR, Jaldyr de Jesus Gomes GUERINI, Silvete Coradi VARELA JÚNIOR, Jaldyr de Jesus Gomes BEZERRA, Cícero Wellington Brito FIGUEIREDO, Gilvan Pereira de |
dc.subject.por.fl_str_mv |
Nanotubos de InN Nanotubos de GaP DFT Ácidos e bases de Lewis Adsorção |
topic |
Nanotubos de InN Nanotubos de GaP DFT Ácidos e bases de Lewis Adsorção InN Nanotubes GaP Nanotubes DFT Lewis acids and bases Adsorption Fisico-Química Eletroquímica |
dc.subject.eng.fl_str_mv |
InN Nanotubes GaP Nanotubes DFT Lewis acids and bases Adsorption |
dc.subject.cnpq.fl_str_mv |
Fisico-Química Eletroquímica |
description |
This work presents a theoretical study about the nanotubes of InN and GaP interacting with the compounds FeCl3 and CrO3 through first principles simulations, based on density functional theory (DFT). The calculations were performed with the SIESTA code. Structural, energetic and electronic properties of the FeCl3 and CrO3 compounds adsorbed on the InN and GaP nanotubes were analyzed. The results show that the electronic properties of both nanotubes are affected by the interaction of the FeCl3 and CrO3 compounds. After adsorption of FeCl3, it was observed that the energy gap decreased in both nanotubes, due to appearance of defect levels in the region of the energy gap, however when it was adsorbed internally to the GaP nanotube, the system presented a metallic character. With CrO3, there was an increase in the energy gap when it was adsorbed externally to the GaP nanotube, and in the other systems, the energy gap reduced due to displacements of the energy levels of the valence band. The calculations also indicate that both compounds, adsorbed inside and outside the InN and GaP nanotubes, interact through a chemical adsorption process. In addition, it was observed that when FeCl3 is adsorbed on the InN and GaP nanotubes, it acts as a Lewis acid, whereas CrO3 acts as a Lewis base. A study was also performed about the relativistic effects on the In atom of the InN nanotube, and it was verified through comparisons with results found in the literature that the relativistic correction better describes the electronic properties of this material, but does not alter the trends found in the studied systems. |
publishDate |
2019 |
dc.date.accessioned.fl_str_mv |
2019-11-07T19:49:49Z |
dc.date.issued.fl_str_mv |
2019-08-02 |
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 |
SILVA, Caio Vinícius Caetano Ribeiro da. Estudo da interação de FeCl3 e CrO3 nas superfícies dos Nanotubos de InN e GaP utilizando a Teoria do Funcional da Densidade. 2019. 78 f. Dissertação (PROGRAMA DE PÓS-GRADUAÇÃO EM QUÍMICA/CCET) - Universidade Federal do Maranhão, São Luís. |
dc.identifier.uri.fl_str_mv |
https://tedebc.ufma.br/jspui/handle/tede/tede/2889 |
identifier_str_mv |
SILVA, Caio Vinícius Caetano Ribeiro da. Estudo da interação de FeCl3 e CrO3 nas superfícies dos Nanotubos de InN e GaP utilizando a Teoria do Funcional da Densidade. 2019. 78 f. Dissertação (PROGRAMA DE PÓS-GRADUAÇÃO EM QUÍMICA/CCET) - Universidade Federal do Maranhão, São Luís. |
url |
https://tedebc.ufma.br/jspui/handle/tede/tede/2889 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Universidade Federal do Maranhão |
dc.publisher.program.fl_str_mv |
PROGRAMA DE PÓS-GRADUAÇÃO EM QUÍMICA/CCET |
dc.publisher.initials.fl_str_mv |
UFMA |
dc.publisher.country.fl_str_mv |
Brasil |
dc.publisher.department.fl_str_mv |
DEPARTAMENTO DE QUÍMICA/CCET |
publisher.none.fl_str_mv |
Universidade Federal do Maranhão |
dc.source.none.fl_str_mv |
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Biblioteca Digital de Teses e Dissertações da UFMA |
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Biblioteca Digital de Teses e Dissertações da UFMA |
bitstream.url.fl_str_mv |
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Biblioteca Digital de Teses e Dissertações da UFMA - Universidade Federal do Maranhão (UFMA) |
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