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Title: | Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes : theory and molecular dynamics simulations. |
Authors: | Oliveira, Alan Barros de Chacham, Helio Soares, Jaqueline dos Santos Manhabosco, Taíse Matte Resende, Hélio Fernando Verona de Batista, Ronaldo Junio Campos |
Issue Date: | 2016 |
Citation: | 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. |
Abstract: | 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. |
URI: | http://www.repositorio.ufop.br/handle/123456789/7019 |
metadata.dc.identifier.doi: | https://doi.org/10.1016/j.carbon.2015.09.099 |
ISSN: | 0008-6223 |
metadata.dc.rights.license: | O periódico Carbon concede permissão para depósito deste artigo no Repositório Institucional da UFOP. Número da licença: 3934300882419. |
Appears in Collections: | DEFIS - Artigos publicados em periódicos |
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ARTIGO_VibrationalGPeak.pdf | 790,52 kB | Adobe PDF | View/Open |
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