First Principles Study of Carbon Nanotubes Interacting with NO2SbF6

Detalhes bibliográficos
Autor(a) principal: Adelmo Santiago Sabino
Data de Publicação: 2006
Tipo de documento: Dissertação
Idioma: por
Título da fonte: Biblioteca Digital de Teses e Dissertações da UFC
Texto Completo: http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=605
Resumo: In this work we present the study of the interaction of the nitronium hexafluorantimonate (NO2SbF6-NHFA) with nanotubos of carbon (5,5), (8,0) and bundles of nanotubos of carbon (8,0). The treatment of nanotubos in TMS/cloroforme solution (tetramethylene sulfone/chloroform) with NO2SbF6 is responsible for the formation of superbundle. To study the structural and electronic properties in the considered systems, we use an established theoretical boarding in calculations of first principles, making use of the theory of the functionary of the density with the approach of the local density for the term of exchangeâcorrelation. The calculations had been carried through using computational program SIESTA. In order to analizarmos the interaction of the nanotubos and bundles of carbon with the NHFA, investigate ion NO+2 , anion SbF−6 and the molecule NO2SbF6 interacting with the nanotubos or intercalated in bundles of nanotubo of carbon. From the electronic and estrural characterization we evidence that the systems formed for nanotubos of carbon (5,5) and NO+2 , (8,0) and NO+2 interact way strong chemical adsorption, while the other systems interact way weak chemical adsorption.
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spelling info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisFirst Principles Study of Carbon Nanotubes Interacting with NO2SbF6Estudo de Primeiros PrincÃpios em Nanotubos de Carbono Interagindo com NO2SbF6 2006-08-25Silvete Coradi Guerini59914424015Josuà Mendes Filho00215350359http://lattes.cnpq.br/152605941951862082541108320http://buscatextual.cnpq.br/buscatextual/visualizacv.jsp?id=K4758608D8Adelmo Santiago SabinoUniversidade Federal do CearÃPrograma de PÃs-GraduaÃÃo em FÃsicaUFCBRFISICA DA MATERIA CONDENSADAIn this work we present the study of the interaction of the nitronium hexafluorantimonate (NO2SbF6-NHFA) with nanotubos of carbon (5,5), (8,0) and bundles of nanotubos of carbon (8,0). The treatment of nanotubos in TMS/cloroforme solution (tetramethylene sulfone/chloroform) with NO2SbF6 is responsible for the formation of superbundle. To study the structural and electronic properties in the considered systems, we use an established theoretical boarding in calculations of first principles, making use of the theory of the functionary of the density with the approach of the local density for the term of exchangeâcorrelation. The calculations had been carried through using computational program SIESTA. In order to analizarmos the interaction of the nanotubos and bundles of carbon with the NHFA, investigate ion NO+2 , anion SbF−6 and the molecule NO2SbF6 interacting with the nanotubos or intercalated in bundles of nanotubo of carbon. From the electronic and estrural characterization we evidence that the systems formed for nanotubos of carbon (5,5) and NO+2 , (8,0) and NO+2 interact way strong chemical adsorption, while the other systems interact way weak chemical adsorption.Neste trabalho apresentamos o estudo da interaÃÃo do nitrÃnio hexafluorantimonato (NO2SbF6-NHFA) com nanotubos de carbono (5,5), (8,0) e bundles de nanotubos de carbono (8,0). O tratamento de nanotubos em soluÃÃo TMS/cloroforme tetramethylene sulfone/chloroform) com NO2SbF6 à responsÃvel pela formaÃÃo de superbundle. Para estudar as propriedades estruturais e eletrÃnicas nos sistemas considerados, utilizamos uma abordagem teÂorica baseada em cÃlculos de primeiros princÃpios, fazendo uso da teoria do funcional da densidade com a aproximaÃÃo da densidade local para o termo de exchangeâcorrelaÃÃo. Os cÃlculos foram realizados usando o programa computacional SIESTA. A fim de analizarmos a interaÃÃo dos nanotubos e bundles de carbono com o NHFA, investigamos o Ãon NO+2, o Ãnion SbF−6 e a molÃcula NO2SbF6 interagindo com os nanotubos ou intercalados em bundles de nanotubo de carbono. A partir da caracterizaÃÃo eletrÃnica e estrural constatamos que os sistemas formados por nanotubos de carbono (5,5) e NO+2, (8,0) e NO+2 interagem via adsorÃÃo quÃmica forte, enquanto os outros sistemas interagem via adsorÃÃo quÃmica fraca.CoordenaÃÃo de AperfeiÃoamento de Pessoal de NÃvel Superiorhttp://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=605application/pdfinfo:eu-repo/semantics/openAccessporreponame:Biblioteca Digital de Teses e Dissertações da UFCinstname:Universidade Federal do Cearáinstacron:UFC2019-01-21T11:13:40Zmail@mail.com -
dc.title.en.fl_str_mv First Principles Study of Carbon Nanotubes Interacting with NO2SbF6
dc.title.alternative.pt.fl_str_mv Estudo de Primeiros PrincÃpios em Nanotubos de Carbono Interagindo com NO2SbF6
title First Principles Study of Carbon Nanotubes Interacting with NO2SbF6
spellingShingle First Principles Study of Carbon Nanotubes Interacting with NO2SbF6
Adelmo Santiago Sabino
FISICA DA MATERIA CONDENSADA
title_short First Principles Study of Carbon Nanotubes Interacting with NO2SbF6
title_full First Principles Study of Carbon Nanotubes Interacting with NO2SbF6
title_fullStr First Principles Study of Carbon Nanotubes Interacting with NO2SbF6
title_full_unstemmed First Principles Study of Carbon Nanotubes Interacting with NO2SbF6
title_sort First Principles Study of Carbon Nanotubes Interacting with NO2SbF6
author Adelmo Santiago Sabino
author_facet Adelmo Santiago Sabino
author_role author
dc.contributor.advisor1.fl_str_mv Silvete Coradi Guerini
dc.contributor.advisor1ID.fl_str_mv 59914424015
dc.contributor.advisor-co1.fl_str_mv Josuà Mendes Filho
dc.contributor.advisor-co1ID.fl_str_mv 00215350359
dc.contributor.advisor-co1Lattes.fl_str_mv http://lattes.cnpq.br/1526059419518620
dc.contributor.authorID.fl_str_mv 82541108320
dc.contributor.authorLattes.fl_str_mv http://buscatextual.cnpq.br/buscatextual/visualizacv.jsp?id=K4758608D8
dc.contributor.author.fl_str_mv Adelmo Santiago Sabino
contributor_str_mv Silvete Coradi Guerini
Josuà Mendes Filho
dc.subject.cnpq.fl_str_mv FISICA DA MATERIA CONDENSADA
topic FISICA DA MATERIA CONDENSADA
dc.description.sponsorship.fl_txt_mv CoordenaÃÃo de AperfeiÃoamento de Pessoal de NÃvel Superior
dc.description.abstract.por.fl_txt_mv In this work we present the study of the interaction of the nitronium hexafluorantimonate (NO2SbF6-NHFA) with nanotubos of carbon (5,5), (8,0) and bundles of nanotubos of carbon (8,0). The treatment of nanotubos in TMS/cloroforme solution (tetramethylene sulfone/chloroform) with NO2SbF6 is responsible for the formation of superbundle. To study the structural and electronic properties in the considered systems, we use an established theoretical boarding in calculations of first principles, making use of the theory of the functionary of the density with the approach of the local density for the term of exchangeâcorrelation. The calculations had been carried through using computational program SIESTA. In order to analizarmos the interaction of the nanotubos and bundles of carbon with the NHFA, investigate ion NO+2 , anion SbF−6 and the molecule NO2SbF6 interacting with the nanotubos or intercalated in bundles of nanotubo of carbon. From the electronic and estrural characterization we evidence that the systems formed for nanotubos of carbon (5,5) and NO+2 , (8,0) and NO+2 interact way strong chemical adsorption, while the other systems interact way weak chemical adsorption.
Neste trabalho apresentamos o estudo da interaÃÃo do nitrÃnio hexafluorantimonato (NO2SbF6-NHFA) com nanotubos de carbono (5,5), (8,0) e bundles de nanotubos de carbono (8,0). O tratamento de nanotubos em soluÃÃo TMS/cloroforme tetramethylene sulfone/chloroform) com NO2SbF6 Ã responsÃvel pela formaÃÃo de superbundle. Para estudar as propriedades estruturais e eletrÃnicas nos sistemas considerados, utilizamos uma abordagem teÂorica baseada em cÃlculos de primeiros princÃpios, fazendo uso da teoria do funcional da densidade com a aproximaÃÃo da densidade local para o termo de exchangeâcorrelaÃÃo. Os cÃlculos foram realizados usando o programa computacional SIESTA. A fim de analizarmos a interaÃÃo dos nanotubos e bundles de carbono com o NHFA, investigamos o Ãon NO+2, o Ãnion SbF−6 e a molÃcula NO2SbF6 interagindo com os nanotubos ou intercalados em bundles de nanotubo de carbono. A partir da caracterizaÃÃo eletrÃnica e estrural constatamos que os sistemas formados por nanotubos de carbono (5,5) e NO+2, (8,0) e NO+2 interagem via adsorÃÃo quÃmica forte, enquanto os outros sistemas interagem via adsorÃÃo quÃmica fraca.
description In this work we present the study of the interaction of the nitronium hexafluorantimonate (NO2SbF6-NHFA) with nanotubos of carbon (5,5), (8,0) and bundles of nanotubos of carbon (8,0). The treatment of nanotubos in TMS/cloroforme solution (tetramethylene sulfone/chloroform) with NO2SbF6 is responsible for the formation of superbundle. To study the structural and electronic properties in the considered systems, we use an established theoretical boarding in calculations of first principles, making use of the theory of the functionary of the density with the approach of the local density for the term of exchangeâcorrelation. The calculations had been carried through using computational program SIESTA. In order to analizarmos the interaction of the nanotubos and bundles of carbon with the NHFA, investigate ion NO+2 , anion SbF−6 and the molecule NO2SbF6 interacting with the nanotubos or intercalated in bundles of nanotubo of carbon. From the electronic and estrural characterization we evidence that the systems formed for nanotubos of carbon (5,5) and NO+2 , (8,0) and NO+2 interact way strong chemical adsorption, while the other systems interact way weak chemical adsorption.
publishDate 2006
dc.date.issued.fl_str_mv 2006-08-25
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/masterThesis
status_str publishedVersion
format masterThesis
dc.identifier.uri.fl_str_mv http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=605
url http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=605
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 CearÃ
dc.publisher.program.fl_str_mv Programa de PÃs-GraduaÃÃo em FÃsica
dc.publisher.initials.fl_str_mv UFC
dc.publisher.country.fl_str_mv BR
publisher.none.fl_str_mv Universidade Federal do CearÃ
dc.source.none.fl_str_mv reponame:Biblioteca Digital de Teses e Dissertações da UFC
instname:Universidade Federal do Ceará
instacron:UFC
reponame_str Biblioteca Digital de Teses e Dissertações da UFC
collection Biblioteca Digital de Teses e Dissertações da UFC
instname_str Universidade Federal do Ceará
instacron_str UFC
institution UFC
repository.name.fl_str_mv -
repository.mail.fl_str_mv mail@mail.com
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