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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: <>. 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.
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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