Bundles de Nanotubos de Carbono Intercalados com átomos de Rb e Cs: uma abordagem ab initio
Autor(a) principal: | |
---|---|
Data de Publicação: | 2022 |
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/4419 |
Resumo: | In this work we study the insertion of zero, one, three and six rubidium and cesium atoms in the hexagonal lattice of (17,0) carbon nanotubes bundles using an ab initio calculations, based on Density Functional Theory (DFT), implemented in the SIESTA code. For the exchangecorrelation term, the LDA and GGA approximations were used. It was observed through the interleaving energy that the systems are stable and present, in modulus, higher interleaving energy in LDA approximation. The electronic properties of these systems are analyzed through band structures and projected density of states (PDOS). Results show that the quantity of Rb/Cs atoms inserted in the bundle modifies the band structures and the Fermi level is shifted to a region of higher density of states. As we increase the number of atoms intercalated in the bCNT, the Fermi level is shifted to the conduction band. Analysis of the electronic properties, both the Rb/bCNT and Cs/bCNT, indicates that the semiconducting characteristics of the (17,0) carbon nanotubes bundles aren’t preserved when they are intercalated with Rb/Cs, starting to present a metallic character. |
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GUERINI, Silvete Coradihttp://lattes.cnpq.br/0527275499843168GUERINI, Silvete Coradihttp://lattes.cnpq.br/0527275499843168NERO, Jordan Delhttp://lattes.cnpq.br/5168545718455899VARELA JÚNIOR, Jaldyr de Jesus Gomeshttp://lattes.cnpq.br/5125904184711352http://lattes.cnpq.br/5551519379397665ROCHA, Sara Ruth Ramos2022-12-12T17:44:25Z2022-07-28ROCHA, Sara Ruth Ramos. Bundles de Nanotubos de Carbono Intercalados com átomos de Rb e Cs: uma abordagem ab initio. 2022. 92 f. Dissertação (Programa de Pós-Graduação em Física/CCET) - Universidade Federal do Maranhão, São Luís.https://tedebc.ufma.br/jspui/handle/tede/tede/4419In this work we study the insertion of zero, one, three and six rubidium and cesium atoms in the hexagonal lattice of (17,0) carbon nanotubes bundles using an ab initio calculations, based on Density Functional Theory (DFT), implemented in the SIESTA code. For the exchangecorrelation term, the LDA and GGA approximations were used. It was observed through the interleaving energy that the systems are stable and present, in modulus, higher interleaving energy in LDA approximation. The electronic properties of these systems are analyzed through band structures and projected density of states (PDOS). Results show that the quantity of Rb/Cs atoms inserted in the bundle modifies the band structures and the Fermi level is shifted to a region of higher density of states. As we increase the number of atoms intercalated in the bCNT, the Fermi level is shifted to the conduction band. Analysis of the electronic properties, both the Rb/bCNT and Cs/bCNT, indicates that the semiconducting characteristics of the (17,0) carbon nanotubes bundles aren’t preserved when they are intercalated with Rb/Cs, starting to present a metallic character.Neste trabalho estudamos a inserção de zero, um, três e seis átomos de Rubídio/Césio em uma rede hexagonal de bundles de nanotubos de carbono (17,0) usando cálculos ab initio, baseados na Teoria do Funcional da Densidade (DFT), implementado no código SIESTA. Para o termo de trocacorrelação foram utilizadas as aproximações LDA e GGA. Observouse através da energia de intercalação que os sistemas são estáveis e apresentam, em módulo, energia de intercalação mais elevados na aproximação LDA. As propriedades eletrônicas destes sistemas são analisados através das estruturas de bandas e da densidade de estados projetada (PDOS). Os resultados mostram que a quantidade de átomos de Rb/Cs inseridos no bundle modifica as estruturas de bandas e o nível de Fermi é deslocado para uma região de maior densidade de estados. À medida que aumentamos o número de átomos intercalados no bCNT, o nível de Fermi é deslocado para a banda de condução. A análise das propriedades eletrônicas, tanto para Rb/bCNT quanto para Cs/bCNT, indicam que as características semicondutoras dos bundles de nanotubos de carbono (17,0) não são preservadas quando são intercalados com Rb/Cs, passando a apresentar caráter metálico.Submitted by Jonathan Sousa de Almeida (jonathan.sousa@ufma.br) on 2022-12-12T17:44:25Z No. of bitstreams: 1 SARARUTHRAMOSROCHA.pdf: 5048087 bytes, checksum: d175ff232a2156a0d8fbb2bb62da6edd (MD5)Made available in DSpace on 2022-12-12T17:44:25Z (GMT). No. of bitstreams: 1 SARARUTHRAMOSROCHA.pdf: 5048087 bytes, checksum: d175ff232a2156a0d8fbb2bb62da6edd (MD5) Previous issue date: 2022-07-28CAPESapplication/pdfporUniversidade Federal do MaranhãoPROGRAMA DE PÓS-GRADUAÇÃO EM FÍSICA/CCETUFMABrasilDEPARTAMENTO DE FÍSICA/CCETbundles;DFT;intercalação;propriedades eletrônicas.bundles;DFT;intercalation;electronic properties.FísicaBundles de Nanotubos de Carbono Intercalados com átomos de Rb e Cs: uma abordagem ab initioBundles of Carbon Nanotubes Intercalated with Rb and Cs Atoms: an ab initio approachinfo: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:UFMAORIGINALSARARUTHRAMOSROCHA.pdfSARARUTHRAMOSROCHA.pdfapplication/pdf5048087http://tedebc.ufma.br:8080/bitstream/tede/4419/2/SARARUTHRAMOSROCHA.pdfd175ff232a2156a0d8fbb2bb62da6eddMD52LICENSElicense.txtlicense.txttext/plain; charset=utf-82255http://tedebc.ufma.br:8080/bitstream/tede/4419/1/license.txt97eeade1fce43278e63fe063657f8083MD51tede/44192022-12-12 14:44:25.828oai: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:21312022-12-12T17:44:25Biblioteca Digital de Teses e Dissertações da UFMA - Universidade Federal do Maranhão (UFMA)false |
dc.title.por.fl_str_mv |
Bundles de Nanotubos de Carbono Intercalados com átomos de Rb e Cs: uma abordagem ab initio |
dc.title.alternative.eng.fl_str_mv |
Bundles of Carbon Nanotubes Intercalated with Rb and Cs Atoms: an ab initio approach |
title |
Bundles de Nanotubos de Carbono Intercalados com átomos de Rb e Cs: uma abordagem ab initio |
spellingShingle |
Bundles de Nanotubos de Carbono Intercalados com átomos de Rb e Cs: uma abordagem ab initio ROCHA, Sara Ruth Ramos bundles; DFT; intercalação; propriedades eletrônicas. bundles; DFT; intercalation; electronic properties. Física |
title_short |
Bundles de Nanotubos de Carbono Intercalados com átomos de Rb e Cs: uma abordagem ab initio |
title_full |
Bundles de Nanotubos de Carbono Intercalados com átomos de Rb e Cs: uma abordagem ab initio |
title_fullStr |
Bundles de Nanotubos de Carbono Intercalados com átomos de Rb e Cs: uma abordagem ab initio |
title_full_unstemmed |
Bundles de Nanotubos de Carbono Intercalados com átomos de Rb e Cs: uma abordagem ab initio |
title_sort |
Bundles de Nanotubos de Carbono Intercalados com átomos de Rb e Cs: uma abordagem ab initio |
author |
ROCHA, Sara Ruth Ramos |
author_facet |
ROCHA, Sara Ruth Ramos |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
GUERINI, Silvete Coradi |
dc.contributor.advisor1Lattes.fl_str_mv |
http://lattes.cnpq.br/0527275499843168 |
dc.contributor.referee1.fl_str_mv |
GUERINI, Silvete Coradi |
dc.contributor.referee1Lattes.fl_str_mv |
http://lattes.cnpq.br/0527275499843168 |
dc.contributor.referee2.fl_str_mv |
NERO, Jordan Del |
dc.contributor.referee2Lattes.fl_str_mv |
http://lattes.cnpq.br/5168545718455899 |
dc.contributor.referee3.fl_str_mv |
VARELA JÚNIOR, Jaldyr de Jesus Gomes |
dc.contributor.referee3Lattes.fl_str_mv |
http://lattes.cnpq.br/5125904184711352 |
dc.contributor.authorLattes.fl_str_mv |
http://lattes.cnpq.br/5551519379397665 |
dc.contributor.author.fl_str_mv |
ROCHA, Sara Ruth Ramos |
contributor_str_mv |
GUERINI, Silvete Coradi GUERINI, Silvete Coradi NERO, Jordan Del VARELA JÚNIOR, Jaldyr de Jesus Gomes |
dc.subject.por.fl_str_mv |
bundles; DFT; intercalação; propriedades eletrônicas. |
topic |
bundles; DFT; intercalação; propriedades eletrônicas. bundles; DFT; intercalation; electronic properties. Física |
dc.subject.eng.fl_str_mv |
bundles; DFT; intercalation; electronic properties. |
dc.subject.cnpq.fl_str_mv |
Física |
description |
In this work we study the insertion of zero, one, three and six rubidium and cesium atoms in the hexagonal lattice of (17,0) carbon nanotubes bundles using an ab initio calculations, based on Density Functional Theory (DFT), implemented in the SIESTA code. For the exchangecorrelation term, the LDA and GGA approximations were used. It was observed through the interleaving energy that the systems are stable and present, in modulus, higher interleaving energy in LDA approximation. The electronic properties of these systems are analyzed through band structures and projected density of states (PDOS). Results show that the quantity of Rb/Cs atoms inserted in the bundle modifies the band structures and the Fermi level is shifted to a region of higher density of states. As we increase the number of atoms intercalated in the bCNT, the Fermi level is shifted to the conduction band. Analysis of the electronic properties, both the Rb/bCNT and Cs/bCNT, indicates that the semiconducting characteristics of the (17,0) carbon nanotubes bundles aren’t preserved when they are intercalated with Rb/Cs, starting to present a metallic character. |
publishDate |
2022 |
dc.date.accessioned.fl_str_mv |
2022-12-12T17:44:25Z |
dc.date.issued.fl_str_mv |
2022-07-28 |
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 |
ROCHA, Sara Ruth Ramos. Bundles de Nanotubos de Carbono Intercalados com átomos de Rb e Cs: uma abordagem ab initio. 2022. 92 f. Dissertação (Programa de Pós-Graduação em Física/CCET) - Universidade Federal do Maranhão, São Luís. |
dc.identifier.uri.fl_str_mv |
https://tedebc.ufma.br/jspui/handle/tede/tede/4419 |
identifier_str_mv |
ROCHA, Sara Ruth Ramos. Bundles de Nanotubos de Carbono Intercalados com átomos de Rb e Cs: uma abordagem ab initio. 2022. 92 f. Dissertação (Programa de Pós-Graduação em Física/CCET) - Universidade Federal do Maranhão, São Luís. |
url |
https://tedebc.ufma.br/jspui/handle/tede/tede/4419 |
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 FÍSICA/CCET |
dc.publisher.initials.fl_str_mv |
UFMA |
dc.publisher.country.fl_str_mv |
Brasil |
dc.publisher.department.fl_str_mv |
DEPARTAMENTO DE FÍSICA/CCET |
publisher.none.fl_str_mv |
Universidade Federal do Maranhão |
dc.source.none.fl_str_mv |
reponame:Biblioteca Digital de Teses e Dissertações da UFMA instname:Universidade Federal do Maranhão (UFMA) instacron:UFMA |
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Biblioteca Digital de Teses e Dissertações da UFMA |
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Biblioteca Digital de Teses e Dissertações da UFMA |
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repository.name.fl_str_mv |
Biblioteca Digital de Teses e Dissertações da UFMA - Universidade Federal do Maranhão (UFMA) |
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