Estudo de primeiros princípios em nanotubos de carbono interagindo com NO2SbF6

Detalhes bibliográficos
Ano de defesa: 2006
Autor(a) principal: Sabino, Adelmo Santiago
Orientador(a): Guerini, Silvete Coradi
Banca de defesa: Não Informado pela instituição
Tipo de documento: Dissertação
Tipo de acesso: Acesso aberto
Idioma: por
Instituição de defesa: Não Informado pela instituição
Programa de Pós-Graduação: Não Informado pela instituição
Departamento: Não Informado pela instituição
País: Não Informado pela instituição
Palavras-chave em Português:
Nanotubos de carbono
Teoria do funcional da densidade
Link de acesso: http://www.repositorio.ufc.br/handle/riufc/701
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 exchange–correlation. 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.
id UFC-7_8491d54461cf039d559ecee002c100f6
oai_identifier_str oai:repositorio.ufc.br:riufc/701
network_acronym_str UFC-7
network_name_str Repositório Institucional da Universidade Federal do Ceará (UFC)
repository_id_str
spelling Sabino, Adelmo SantiagoMendes Filho, JosuéGuerini, Silvete Coradi2011-08-29T11:49:35Z2011-08-29T11:49:35Z2006SABINO, A. S. Estudo de primeiros princípios em nanotubos de carbono interagindo com NO2SbF6. 2006. 50 f. Dissertação (Mestrado em Física) - Centro de Ciências, Universidade Federal do Ceará, Fortaleza, 2006.http://www.repositorio.ufc.br/handle/riufc/701In 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 exchange–correlation. 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 interação do nitrônio hexafluorantimonato (NO2 SbF6-NHFA) com nanotubos de carbono (5,5), (8,0) e bundles de nanotubos de carbono (8,0).O tratamento de nanotubos em solução TMS/cloroforme (tetramethylene sulfone/chloroform)com NO2SbF6 é responsável pela formação de superbundle. Para estudar as propriedades estruturais e eletrônicas nos sistemas considerados, utilizamos uma abordagem teórica baseada em cálculos de primeiros princípios, fazendo uso da teoria do funcional da densidade com a aproximação da densidade local para o termo de exchange–correlação. Os cálculos foram realizados usando o programa computacional SIESTA. A fim de analizarmos a interação dos nanotubos e bundles de carbono com o NHFA, investigamos o íon NO+2 , o ânion SbF−6 e a molécula NO2SbF6 interagindo com os nanotubos ou intercalados em bundles de nanotubo de carbono. A partir da caracterização eletrônica e estrural constatamos que os sistemas formados por nanotubos de carbono (5,5) e NO+2 , (8,0) e NO+2 interagem via adsorção química forte, enquanto os outros sistemas interagem via adsorção química fraca.Nanotubos de carbonoTeoria do funcional da densidadeEstudo de primeiros princípios em nanotubos de carbono interagindo com NO2SbF6info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisporreponame:Repositório Institucional da Universidade Federal do Ceará (UFC)instname:Universidade Federal do Ceará (UFC)instacron:UFCinfo:eu-repo/semantics/openAccessORIGINAL2006_dis_assabino.pdf2006_dis_assabino.pdfapplication/pdf2207662http://repositorio.ufc.br/bitstream/riufc/701/1/2006_dis_assabino.pdf6e68f23834ccd47d9ff9ba3821b91001MD51LICENSElicense.txtlicense.txttext/plain; charset=utf-81748http://repositorio.ufc.br/bitstream/riufc/701/2/license.txt8a4605be74aa9ea9d79846c1fba20a33MD52riufc/7012020-02-19 15:30:21.038oai:repositorio.ufc.br:riufc/701Tk9URTogUExBQ0UgWU9VUiBPV04gTElDRU5TRSBIRVJFClRoaXMgc2FtcGxlIGxpY2Vuc2UgaXMgcHJvdmlkZWQgZm9yIGluZm9ybWF0aW9uYWwgcHVycG9zZXMgb25seS4KCk5PTi1FWENMVVNJVkUgRElTVFJJQlVUSU9OIExJQ0VOU0UKCkJ5IHNpZ25pbmcgYW5kIHN1Ym1pdHRpbmcgdGhpcyBsaWNlbnNlLCB5b3UgKHRoZSBhdXRob3Iocykgb3IgY29weXJpZ2h0Cm93bmVyKSBncmFudHMgdG8gRFNwYWNlIFVuaXZlcnNpdHkgKERTVSkgdGhlIG5vbi1leGNsdXNpdmUgcmlnaHQgdG8gcmVwcm9kdWNlLAp0cmFuc2xhdGUgKGFzIGRlZmluZWQgYmVsb3cpLCBhbmQvb3IgZGlzdHJpYnV0ZSB5b3VyIHN1Ym1pc3Npb24gKGluY2x1ZGluZwp0aGUgYWJzdHJhY3QpIHdvcmxkd2lkZSBpbiBwcmludCBhbmQgZWxlY3Ryb25pYyBmb3JtYXQgYW5kIGluIGFueSBtZWRpdW0sCmluY2x1ZGluZyBidXQgbm90IGxpbWl0ZWQgdG8gYXVkaW8gb3IgdmlkZW8uCgpZb3UgYWdyZWUgdGhhdCBEU1UgbWF5LCB3aXRob3V0IGNoYW5naW5nIHRoZSBjb250ZW50LCB0cmFuc2xhdGUgdGhlCnN1Ym1pc3Npb24gdG8gYW55IG1lZGl1bSBvciBmb3JtYXQgZm9yIHRoZSBwdXJwb3NlIG9mIHByZXNlcnZhdGlvbi4KCllvdSBhbHNvIGFncmVlIHRoYXQgRFNVIG1heSBrZWVwIG1vcmUgdGhhbiBvbmUgY29weSBvZiB0aGlzIHN1Ym1pc3Npb24gZm9yCnB1cnBvc2VzIG9mIHNlY3VyaXR5LCBiYWNrLXVwIGFuZCBwcmVzZXJ2YXRpb24uCgpZb3UgcmVwcmVzZW50IHRoYXQgdGhlIHN1Ym1pc3Npb24gaXMgeW91ciBvcmlnaW5hbCB3b3JrLCBhbmQgdGhhdCB5b3UgaGF2ZQp0aGUgcmlnaHQgdG8gZ3JhbnQgdGhlIHJpZ2h0cyBjb250YWluZWQgaW4gdGhpcyBsaWNlbnNlLiBZb3UgYWxzbyByZXByZXNlbnQKdGhhdCB5b3VyIHN1Ym1pc3Npb24gZG9lcyBub3QsIHRvIHRoZSBiZXN0IG9mIHlvdXIga25vd2xlZGdlLCBpbmZyaW5nZSB1cG9uCmFueW9uZSdzIGNvcHlyaWdodC4KCklmIHRoZSBzdWJtaXNzaW9uIGNvbnRhaW5zIG1hdGVyaWFsIGZvciB3aGljaCB5b3UgZG8gbm90IGhvbGQgY29weXJpZ2h0LAp5b3UgcmVwcmVzZW50IHRoYXQgeW91IGhhdmUgb2J0YWluZWQgdGhlIHVucmVzdHJpY3RlZCBwZXJtaXNzaW9uIG9mIHRoZQpjb3B5cmlnaHQgb3duZXIgdG8gZ3JhbnQgRFNVIHRoZSByaWdodHMgcmVxdWlyZWQgYnkgdGhpcyBsaWNlbnNlLCBhbmQgdGhhdApzdWNoIHRoaXJkLXBhcnR5IG93bmVkIG1hdGVyaWFsIGlzIGNsZWFybHkgaWRlbnRpZmllZCBhbmQgYWNrbm93bGVkZ2VkCndpdGhpbiB0aGUgdGV4dCBvciBjb250ZW50IG9mIHRoZSBzdWJtaXNzaW9uLgoKSUYgVEhFIFNVQk1JU1NJT04gSVMgQkFTRUQgVVBPTiBXT1JLIFRIQVQgSEFTIEJFRU4gU1BPTlNPUkVEIE9SIFNVUFBPUlRFRApCWSBBTiBBR0VOQ1kgT1IgT1JHQU5JWkFUSU9OIE9USEVSIFRIQU4gRFNVLCBZT1UgUkVQUkVTRU5UIFRIQVQgWU9VIEhBVkUKRlVMRklMTEVEIEFOWSBSSUdIVCBPRiBSRVZJRVcgT1IgT1RIRVIgT0JMSUdBVElPTlMgUkVRVUlSRUQgQlkgU1VDSApDT05UUkFDVCBPUiBBR1JFRU1FTlQuCgpEU1Ugd2lsbCBjbGVhcmx5IGlkZW50aWZ5IHlvdXIgbmFtZShzKSBhcyB0aGUgYXV0aG9yKHMpIG9yIG93bmVyKHMpIG9mIHRoZQpzdWJtaXNzaW9uLCBhbmQgd2lsbCBub3QgbWFrZSBhbnkgYWx0ZXJhdGlvbiwgb3RoZXIgdGhhbiBhcyBhbGxvd2VkIGJ5IHRoaXMKbGljZW5zZSwgdG8geW91ciBzdWJtaXNzaW9uLgo=Repositório InstitucionalPUBhttp://www.repositorio.ufc.br/ri-oai/requestbu@ufc.br || repositorio@ufc.bropendoar:2020-02-19T18:30:21Repositório Institucional da Universidade Federal do Ceará (UFC) - Universidade Federal do Ceará (UFC)false
dc.title.pt_BR.fl_str_mv Estudo de primeiros princípios em nanotubos de carbono interagindo com NO2SbF6
title Estudo de primeiros princípios em nanotubos de carbono interagindo com NO2SbF6
spellingShingle Estudo de primeiros princípios em nanotubos de carbono interagindo com NO2SbF6
Sabino, Adelmo Santiago
Nanotubos de carbono
Teoria do funcional da densidade
title_short Estudo de primeiros princípios em nanotubos de carbono interagindo com NO2SbF6
title_full Estudo de primeiros princípios em nanotubos de carbono interagindo com NO2SbF6
title_fullStr Estudo de primeiros princípios em nanotubos de carbono interagindo com NO2SbF6
title_full_unstemmed Estudo de primeiros princípios em nanotubos de carbono interagindo com NO2SbF6
title_sort Estudo de primeiros princípios em nanotubos de carbono interagindo com NO2SbF6
author Sabino, Adelmo Santiago
author_facet Sabino, Adelmo Santiago
author_role author
dc.contributor.co-advisor.none.fl_str_mv Mendes Filho, Josué
dc.contributor.author.fl_str_mv Sabino, Adelmo Santiago
dc.contributor.advisor1.fl_str_mv Guerini, Silvete Coradi
contributor_str_mv Guerini, Silvete Coradi
dc.subject.por.fl_str_mv Nanotubos de carbono
Teoria do funcional da densidade
topic Nanotubos de carbono
Teoria do funcional da densidade
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 exchange–correlation. 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
dc.date.accessioned.fl_str_mv 2011-08-29T11:49:35Z
dc.date.available.fl_str_mv 2011-08-29T11:49:35Z
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 SABINO, A. S. Estudo de primeiros princípios em nanotubos de carbono interagindo com NO2SbF6. 2006. 50 f. Dissertação (Mestrado em Física) - Centro de Ciências, Universidade Federal do Ceará, Fortaleza, 2006.
dc.identifier.uri.fl_str_mv http://www.repositorio.ufc.br/handle/riufc/701
identifier_str_mv SABINO, A. S. Estudo de primeiros princípios em nanotubos de carbono interagindo com NO2SbF6. 2006. 50 f. Dissertação (Mestrado em Física) - Centro de Ciências, Universidade Federal do Ceará, Fortaleza, 2006.
url http://www.repositorio.ufc.br/handle/riufc/701
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.source.none.fl_str_mv reponame:Repositório Institucional da Universidade Federal do Ceará (UFC)
instname:Universidade Federal do Ceará (UFC)
instacron:UFC
instname_str Universidade Federal do Ceará (UFC)
instacron_str UFC
institution UFC
reponame_str Repositório Institucional da Universidade Federal do Ceará (UFC)
collection Repositório Institucional da Universidade Federal do Ceará (UFC)
bitstream.url.fl_str_mv http://repositorio.ufc.br/bitstream/riufc/701/1/2006_dis_assabino.pdf
http://repositorio.ufc.br/bitstream/riufc/701/2/license.txt
bitstream.checksum.fl_str_mv 6e68f23834ccd47d9ff9ba3821b91001
8a4605be74aa9ea9d79846c1fba20a33
bitstream.checksumAlgorithm.fl_str_mv MD5
MD5
repository.name.fl_str_mv Repositório Institucional da Universidade Federal do Ceará (UFC) - Universidade Federal do Ceará (UFC)
repository.mail.fl_str_mv bu@ufc.br || repositorio@ufc.br
_version_ 1847793173678522368

Registros relacionados