Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes : theory and molecular dynamics simulations.
Autor(a) principal: | |
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Data de Publicação: | 2016 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFOP |
Texto Completo: | http://www.repositorio.ufop.br/handle/123456789/7019 https://doi.org/10.1016/j.carbon.2015.09.099 |
Resumo: | We present a theoretical study of the vibrational spectrum, in the G band region, of laterally hydrogenated single wall carbon nanotubes through molecular dynamics simulations. We find that bilateral hydrogenation e which can be induced by hydrogenation under lateral strain e causes permanent oval deformations on the nanotubes and induces the splitting of vibrational states in the G-band region. We propose that such splitting can be used as a Raman fingerprint for detecting nanotubes that have been permanently modified due to bilateral hydrogenation. In particular, our results may help to clarify the recent findings of Araujo and collaborators [Nano Lett. 12, 4110 (2012)] which have found permanent modifications in the Raman G peaks of locally compressed carbon nanotubes. We have also developed an analytical model for the proposed phenomenon that reproduces the splitting observed in the simulations. |
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Oliveira, Alan Barros deChacham, HelioSoares, Jaqueline dos SantosManhabosco, Taíse MatteResende, Hélio Fernando Verona deBatista, Ronaldo Junio Campos2016-10-03T18:21:40Z2016-10-03T18:21:40Z2016OLIVEIRA, A. B. de. et al. Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes: theory and molecular dynamics simulations. Carbon, New York, v. 96, p. 616-621, 2016. Disponível em: <http://www.sciencedirect.com/science/article/pii/S0008622315303171>. Acesso em: 07 ago. 2016.0008-6223http://www.repositorio.ufop.br/handle/123456789/7019https://doi.org/10.1016/j.carbon.2015.09.099We present a theoretical study of the vibrational spectrum, in the G band region, of laterally hydrogenated single wall carbon nanotubes through molecular dynamics simulations. We find that bilateral hydrogenation e which can be induced by hydrogenation under lateral strain e causes permanent oval deformations on the nanotubes and induces the splitting of vibrational states in the G-band region. We propose that such splitting can be used as a Raman fingerprint for detecting nanotubes that have been permanently modified due to bilateral hydrogenation. In particular, our results may help to clarify the recent findings of Araujo and collaborators [Nano Lett. 12, 4110 (2012)] which have found permanent modifications in the Raman G peaks of locally compressed carbon nanotubes. We have also developed an analytical model for the proposed phenomenon that reproduces the splitting observed in the simulations.O periódico Carbon concede permissão para depósito deste artigo no Repositório Institucional da UFOP. Número da licença: 3934300882419.info:eu-repo/semantics/openAccessVibrational G peak splitting in laterally functionalized single wall carbon nanotubes : theory and molecular dynamics simulations.info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleengreponame:Repositório Institucional da UFOPinstname:Universidade Federal de Ouro Preto (UFOP)instacron:UFOPLICENSElicense.txtlicense.txttext/plain; charset=utf-8924http://www.repositorio.ufop.br/bitstream/123456789/7019/2/license.txt62604f8d955274beb56c80ce1ee5dcaeMD52ORIGINALARTIGO_VibrationalGPeak.pdfARTIGO_VibrationalGPeak.pdfapplication/pdf809488http://www.repositorio.ufop.br/bitstream/123456789/7019/1/ARTIGO_VibrationalGPeak.pdf23348e8b7c35c2047baa01930557e932MD51123456789/70192019-10-15 14:10:26.805oai:localhost: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ório InstitucionalPUBhttp://www.repositorio.ufop.br/oai/requestrepositorio@ufop.edu.bropendoar:32332019-10-15T18:10:26Repositório Institucional da UFOP - Universidade Federal de Ouro Preto (UFOP)false |
dc.title.pt_BR.fl_str_mv |
Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes : theory and molecular dynamics simulations. |
title |
Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes : theory and molecular dynamics simulations. |
spellingShingle |
Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes : theory and molecular dynamics simulations. Oliveira, Alan Barros de |
title_short |
Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes : theory and molecular dynamics simulations. |
title_full |
Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes : theory and molecular dynamics simulations. |
title_fullStr |
Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes : theory and molecular dynamics simulations. |
title_full_unstemmed |
Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes : theory and molecular dynamics simulations. |
title_sort |
Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes : theory and molecular dynamics simulations. |
author |
Oliveira, Alan Barros de |
author_facet |
Oliveira, Alan Barros de Chacham, Helio Soares, Jaqueline dos Santos Manhabosco, Taíse Matte Resende, Hélio Fernando Verona de Batista, Ronaldo Junio Campos |
author_role |
author |
author2 |
Chacham, Helio Soares, Jaqueline dos Santos Manhabosco, Taíse Matte Resende, Hélio Fernando Verona de Batista, Ronaldo Junio Campos |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
Oliveira, Alan Barros de Chacham, Helio Soares, Jaqueline dos Santos Manhabosco, Taíse Matte Resende, Hélio Fernando Verona de Batista, Ronaldo Junio Campos |
description |
We present a theoretical study of the vibrational spectrum, in the G band region, of laterally hydrogenated single wall carbon nanotubes through molecular dynamics simulations. We find that bilateral hydrogenation e which can be induced by hydrogenation under lateral strain e causes permanent oval deformations on the nanotubes and induces the splitting of vibrational states in the G-band region. We propose that such splitting can be used as a Raman fingerprint for detecting nanotubes that have been permanently modified due to bilateral hydrogenation. In particular, our results may help to clarify the recent findings of Araujo and collaborators [Nano Lett. 12, 4110 (2012)] which have found permanent modifications in the Raman G peaks of locally compressed carbon nanotubes. We have also developed an analytical model for the proposed phenomenon that reproduces the splitting observed in the simulations. |
publishDate |
2016 |
dc.date.accessioned.fl_str_mv |
2016-10-03T18:21:40Z |
dc.date.available.fl_str_mv |
2016-10-03T18:21:40Z |
dc.date.issued.fl_str_mv |
2016 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.citation.fl_str_mv |
OLIVEIRA, A. B. de. et al. Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes: theory and molecular dynamics simulations. Carbon, New York, v. 96, p. 616-621, 2016. Disponível em: <http://www.sciencedirect.com/science/article/pii/S0008622315303171>. Acesso em: 07 ago. 2016. |
dc.identifier.uri.fl_str_mv |
http://www.repositorio.ufop.br/handle/123456789/7019 |
dc.identifier.issn.none.fl_str_mv |
0008-6223 |
dc.identifier.doi.none.fl_str_mv |
https://doi.org/10.1016/j.carbon.2015.09.099 |
identifier_str_mv |
OLIVEIRA, A. B. de. et al. Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes: theory and molecular dynamics simulations. Carbon, New York, v. 96, p. 616-621, 2016. Disponível em: <http://www.sciencedirect.com/science/article/pii/S0008622315303171>. Acesso em: 07 ago. 2016. 0008-6223 |
url |
http://www.repositorio.ufop.br/handle/123456789/7019 https://doi.org/10.1016/j.carbon.2015.09.099 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
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