Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes : theory and molecular dynamics simulations.

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Autor(es): dc.creatorOliveira, Alan Barros de-
Autor(es): dc.creatorChacham, Helio-
Autor(es): dc.creatorSoares, Jaqueline dos Santos-
Autor(es): dc.creatorManhabosco, Taíse Matte-
Autor(es): dc.creatorResende, Hélio Fernando Verona de-
Autor(es): dc.creatorBatista, Ronaldo Junio Campos-
Data de aceite: dc.date.accessioned2025-08-21T15:05:11Z-
Data de disponibilização: dc.date.available2025-08-21T15:05:11Z-
Data de envio: dc.date.issued2016-10-03-
Data de envio: dc.date.issued2016-10-03-
Data de envio: dc.date.issued2016-
Fonte completa do material: dc.identifierhttp://www.repositorio.ufop.br/handle/123456789/7019-
Fonte completa do material: dc.identifierhttps://doi.org/10.1016/j.carbon.2015.09.099-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1002167-
Descrição: dc.descriptionWe 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.-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Direitos: dc.rightsaberto-
Direitos: dc.rightsO periódico Carbon concede permissão para depósito deste artigo no Repositório Institucional da UFOP. Número da licença: 3934300882419.-
Título: dc.titleVibrational G peak splitting in laterally functionalized single wall carbon nanotubes : theory and molecular dynamics simulations.-
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