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

Submitted by Ana Caroline Calderaro (karolcalderaro@hotmail.com) on 2016-09-15T15:36:58Z No. of bitstreams: 1 ARTIGO_VibrationalGPeak.pdf: 809488 bytes, checksum: 23348e8b7c35c2047baa01930557e932 (MD5)Approved for entry into archive by Oliveira Flávia (flavia@sisbin.ufop.br) on 2016-10-03T12:52:49Z (GMT) No. of bitstreams: 1 ARTIGO_VibrationalGPeak.pdf: 809488 bytes, checksum: 23348e8b7c35c2047baa01930557e932 (MD5)Made available in DSpace on 2016-10-03T18:21:40Z (GMT). No. of bitstreams: 1 ARTIGO_VibrationalGPeak.pdf: 809488 bytes, checksum: 23348e8b7c35c2047baa01930557e932 (MD5) Previous issue date: 2016We 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