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

• Autor(a) principal: Oliveira, Alan Barros de
• Data de Publicação: 2016
• Outros Autores: Chacham, Helio, Soares, Jaqueline dos Santos, Manhabosco, Taíse Matte, Resende, Hélio Fernando Verona de, Batista, Ronaldo Junio Campos
• 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

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.