Simulação ab initio de nanotubos de carbono funcionalizados via adsorção e deformação estrutural
Autor(a) principal: | |
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Data de Publicação: | 2014 |
Tipo de documento: | Tese |
Idioma: | por |
Título da fonte: | Manancial - Repositório Digital da UFSM |
Texto Completo: | http://repositorio.ufsm.br/handle/1/3925 |
Resumo: | In this thesis the behavior of functionalized carbon nanotubes via chemical and physical adsorption and estrural deformation is studied through ab initio calculations based on the DFT formalism, using the SIESTA program. First, we evaluated the behavior of CNTs functionalized with COOH group and it was observed that their position on different sublattices modifies the Carbon nanotube electronic properties, besides the fact that the electronic nature of a semiconductor CNT can be modulated from the concentration of carboxylation. The behavior of armchair CNTs radially deformed was evaluated and it was observed that by the limit of the radial deformation, the electronic character of the nanotubes were keeped as metallic, although the interaction between the walls increases as the deformation increases. The elastic constant values of deformed CNTs with more than one wall indicates the contribution of each individual nanotube constituting the system in its structural and elastic properties. The vibrational frequencies calculated reflect the effect of deformation of the CNTs, as the deformation increases, its frequency decreases. We evaluated the synergistic effect of chemical functionalization of CNTs deformed with the COOH group. For the external functionalization process, more curved region promotes the carboxylation process, whilst for the internal, the COOH group remains confined and does not bind covalently to its wall. Finally, we evaluated the physical adsorption of lithium in deformed CNTs with two layers. Both between the layers, like its exterior, lithium donates charge to the nanotube, not changing its electronic character. The adsorption process of lithium between the walls of deformed CNT is more efficient than on its exterior, in particular for radially deformed configurations. |
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2017-05-082017-05-082014-08-29LARA, Ivi Valentini. Ab initio simulation of functionalized carbon nanotubes via adsorption and structural deformation. 2014. 160 f. Tese (Doutorado em Física) - Universidade Federal de Santa Maria, Santa Maria, 2014.http://repositorio.ufsm.br/handle/1/3925In this thesis the behavior of functionalized carbon nanotubes via chemical and physical adsorption and estrural deformation is studied through ab initio calculations based on the DFT formalism, using the SIESTA program. First, we evaluated the behavior of CNTs functionalized with COOH group and it was observed that their position on different sublattices modifies the Carbon nanotube electronic properties, besides the fact that the electronic nature of a semiconductor CNT can be modulated from the concentration of carboxylation. The behavior of armchair CNTs radially deformed was evaluated and it was observed that by the limit of the radial deformation, the electronic character of the nanotubes were keeped as metallic, although the interaction between the walls increases as the deformation increases. The elastic constant values of deformed CNTs with more than one wall indicates the contribution of each individual nanotube constituting the system in its structural and elastic properties. The vibrational frequencies calculated reflect the effect of deformation of the CNTs, as the deformation increases, its frequency decreases. We evaluated the synergistic effect of chemical functionalization of CNTs deformed with the COOH group. For the external functionalization process, more curved region promotes the carboxylation process, whilst for the internal, the COOH group remains confined and does not bind covalently to its wall. Finally, we evaluated the physical adsorption of lithium in deformed CNTs with two layers. Both between the layers, like its exterior, lithium donates charge to the nanotube, not changing its electronic character. The adsorption process of lithium between the walls of deformed CNT is more efficient than on its exterior, in particular for radially deformed configurations.Nesta tese é estudado o comportamento de nanotubos de carbono funcionalizados via adsorção química e física e deformação estrutural através de cálculos ab initio baseados no formalismo da DFT, utilizando o programa SIESTA. Primeiramente, avaliou-se o comportamento de NTCs funcionalizados com o grupo COOH e observouse que sua posição nas diferentes subredes do nanotubo modifica as propriedades eletrônicas destes, além do fato do caráter eletrônico de um NTC semicondutor poder ser modulado a partir da concentração da carboxilação. O comportamento de NTCs armchair radialmente deformados foi avaliado e observou-se que até o limite da deformação radial, o caráter eletrônico dos nanotubos se mantém metálico, apesar da interação entre as paredes se mostrar cada vez maior à medida que a deformação aumenta. Os valores para a constante elástica de NTCs deformados com mais de uma parede indicam a contribuição individual de cada nanotubo que constitui o sistema em suas propriedades estruturais e elásticas. As frequências vibracionais calculadas refletem o efeito da deformação nos SWNTs, à medida que a deformação aumenta, suas frequências diminuem. Avaliou-se o efeito sinergístico da funcionalização química de NTCs deformados com o grupo COOH. No processo de funcionalização externa, a região mais curva favorece o processo de carboxilação, enquanto que na interna, o grupo COOH se mantém confinado e não se liga covalentemente à sua parede. Por fim, avaliou-se a adsorção física de átomos de lítio em NTCs com duas camadas deformados. Tanto entre as camadas, como em seu exterior, o lítio doa carga para o nanotubo, não mudando seu caráter eletrônico. O processo de adsorção do lítio entre as paredes do NTC deformado se mostrou mais eficiente do que em seu exterior, em especial para as configurações radialmente deformadas.Coordenação de Aperfeiçoamento de Pessoal de Nível Superiorapplication/pdfporUniversidade Federal de Santa MariaPrograma de Pós-Graduação em FísicaUFSMBRFísicaNanotubo de carbonoDeformaçãoFuncionalizaçãoCarboxilaçãoPressão em nanotubos de carbonoCarbon nanotubeDeformationFunctionalizationCarboxilationPressure in carbon nanotubesCNPQ::CIENCIAS EXATAS E DA TERRA::FISICASimulação ab initio de nanotubos de carbono funcionalizados via adsorção e deformação estruturalAb initio simulation of functionalized carbon nanotubes via adsorption and structural deformationinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/doctoralThesisFagan, Solange Binottohttp://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4700282T5Moreira, Eduardo Cerettahttp://lattes.cnpq.br/7323260281207063Carneiro, Marciano Alveshttp://lattes.cnpq.br/0846606173611964Bulhões, Luis Otavio de Sousahttp://lattes.cnpq.br/7506509328482102Dorneles, Lucio Strazzaboscohttp://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4795059E0http://lattes.cnpq.br/5250565010913316Lara, Ivi Valentini100500000006400300300300300300300aac673d1-e8e6-45b3-ba1e-6f0c8763288795f40b83-cd42-48fa-bbfb-7bf211a2b326ff2740c7-0abc-4fd2-b390-6d2433b42c7306ae4c18-e51d-446d-9732-301377671f7e77b28e72-d24b-48dd-805a-dac831382383ee79854a-d4d5-4cee-89f7-0b7147c57496info:eu-repo/semantics/openAccessreponame:Manancial - Repositório Digital da UFSMinstname:Universidade Federal de Santa Maria (UFSM)instacron:UFSMORIGINALLARA, IVI VALENTINI.pdfapplication/pdf9207957http://repositorio.ufsm.br/bitstream/1/3925/1/LARA%2c%20IVI%20VALENTINI.pdf9ea3eff3868a74bc2ac1f64bc312ba9aMD51TEXTLARA, IVI VALENTINI.pdf.txtLARA, IVI VALENTINI.pdf.txtExtracted texttext/plain238707http://repositorio.ufsm.br/bitstream/1/3925/2/LARA%2c%20IVI%20VALENTINI.pdf.txt2ae8e5ca488cff75c7f7c0c17f89d60aMD52THUMBNAILLARA, IVI VALENTINI.pdf.jpgLARA, IVI VALENTINI.pdf.jpgIM Thumbnailimage/jpeg4799http://repositorio.ufsm.br/bitstream/1/3925/3/LARA%2c%20IVI%20VALENTINI.pdf.jpgc417292329929ecd10c9f5e804d756c3MD531/39252017-07-25 11:01:15.891oai:repositorio.ufsm.br:1/3925Repositório Institucionalhttp://repositorio.ufsm.br/PUBhttp://repositorio.ufsm.br/oai/requestopendoar:39132017-07-25T14:01:15Manancial - Repositório Digital da UFSM - Universidade Federal de Santa Maria (UFSM)false |
dc.title.por.fl_str_mv |
Simulação ab initio de nanotubos de carbono funcionalizados via adsorção e deformação estrutural |
dc.title.alternative.eng.fl_str_mv |
Ab initio simulation of functionalized carbon nanotubes via adsorption and structural deformation |
title |
Simulação ab initio de nanotubos de carbono funcionalizados via adsorção e deformação estrutural |
spellingShingle |
Simulação ab initio de nanotubos de carbono funcionalizados via adsorção e deformação estrutural Lara, Ivi Valentini Nanotubo de carbono Deformação Funcionalização Carboxilação Pressão em nanotubos de carbono Carbon nanotube Deformation Functionalization Carboxilation Pressure in carbon nanotubes CNPQ::CIENCIAS EXATAS E DA TERRA::FISICA |
title_short |
Simulação ab initio de nanotubos de carbono funcionalizados via adsorção e deformação estrutural |
title_full |
Simulação ab initio de nanotubos de carbono funcionalizados via adsorção e deformação estrutural |
title_fullStr |
Simulação ab initio de nanotubos de carbono funcionalizados via adsorção e deformação estrutural |
title_full_unstemmed |
Simulação ab initio de nanotubos de carbono funcionalizados via adsorção e deformação estrutural |
title_sort |
Simulação ab initio de nanotubos de carbono funcionalizados via adsorção e deformação estrutural |
author |
Lara, Ivi Valentini |
author_facet |
Lara, Ivi Valentini |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
Fagan, Solange Binotto |
dc.contributor.advisor1Lattes.fl_str_mv |
http://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4700282T5 |
dc.contributor.referee1.fl_str_mv |
Moreira, Eduardo Ceretta |
dc.contributor.referee1Lattes.fl_str_mv |
http://lattes.cnpq.br/7323260281207063 |
dc.contributor.referee2.fl_str_mv |
Carneiro, Marciano Alves |
dc.contributor.referee2Lattes.fl_str_mv |
http://lattes.cnpq.br/0846606173611964 |
dc.contributor.referee3.fl_str_mv |
Bulhões, Luis Otavio de Sousa |
dc.contributor.referee3Lattes.fl_str_mv |
http://lattes.cnpq.br/7506509328482102 |
dc.contributor.referee4.fl_str_mv |
Dorneles, Lucio Strazzabosco |
dc.contributor.referee4Lattes.fl_str_mv |
http://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=K4795059E0 |
dc.contributor.authorLattes.fl_str_mv |
http://lattes.cnpq.br/5250565010913316 |
dc.contributor.author.fl_str_mv |
Lara, Ivi Valentini |
contributor_str_mv |
Fagan, Solange Binotto Moreira, Eduardo Ceretta Carneiro, Marciano Alves Bulhões, Luis Otavio de Sousa Dorneles, Lucio Strazzabosco |
dc.subject.por.fl_str_mv |
Nanotubo de carbono Deformação Funcionalização Carboxilação Pressão em nanotubos de carbono |
topic |
Nanotubo de carbono Deformação Funcionalização Carboxilação Pressão em nanotubos de carbono Carbon nanotube Deformation Functionalization Carboxilation Pressure in carbon nanotubes CNPQ::CIENCIAS EXATAS E DA TERRA::FISICA |
dc.subject.eng.fl_str_mv |
Carbon nanotube Deformation Functionalization Carboxilation Pressure in carbon nanotubes |
dc.subject.cnpq.fl_str_mv |
CNPQ::CIENCIAS EXATAS E DA TERRA::FISICA |
description |
In this thesis the behavior of functionalized carbon nanotubes via chemical and physical adsorption and estrural deformation is studied through ab initio calculations based on the DFT formalism, using the SIESTA program. First, we evaluated the behavior of CNTs functionalized with COOH group and it was observed that their position on different sublattices modifies the Carbon nanotube electronic properties, besides the fact that the electronic nature of a semiconductor CNT can be modulated from the concentration of carboxylation. The behavior of armchair CNTs radially deformed was evaluated and it was observed that by the limit of the radial deformation, the electronic character of the nanotubes were keeped as metallic, although the interaction between the walls increases as the deformation increases. The elastic constant values of deformed CNTs with more than one wall indicates the contribution of each individual nanotube constituting the system in its structural and elastic properties. The vibrational frequencies calculated reflect the effect of deformation of the CNTs, as the deformation increases, its frequency decreases. We evaluated the synergistic effect of chemical functionalization of CNTs deformed with the COOH group. For the external functionalization process, more curved region promotes the carboxylation process, whilst for the internal, the COOH group remains confined and does not bind covalently to its wall. Finally, we evaluated the physical adsorption of lithium in deformed CNTs with two layers. Both between the layers, like its exterior, lithium donates charge to the nanotube, not changing its electronic character. The adsorption process of lithium between the walls of deformed CNT is more efficient than on its exterior, in particular for radially deformed configurations. |
publishDate |
2014 |
dc.date.issued.fl_str_mv |
2014-08-29 |
dc.date.accessioned.fl_str_mv |
2017-05-08 |
dc.date.available.fl_str_mv |
2017-05-08 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/doctoralThesis |
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doctoralThesis |
status_str |
publishedVersion |
dc.identifier.citation.fl_str_mv |
LARA, Ivi Valentini. Ab initio simulation of functionalized carbon nanotubes via adsorption and structural deformation. 2014. 160 f. Tese (Doutorado em Física) - Universidade Federal de Santa Maria, Santa Maria, 2014. |
dc.identifier.uri.fl_str_mv |
http://repositorio.ufsm.br/handle/1/3925 |
identifier_str_mv |
LARA, Ivi Valentini. Ab initio simulation of functionalized carbon nanotubes via adsorption and structural deformation. 2014. 160 f. Tese (Doutorado em Física) - Universidade Federal de Santa Maria, Santa Maria, 2014. |
url |
http://repositorio.ufsm.br/handle/1/3925 |
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por |
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