Vibrational study of hydrogenated Single Wall Carbon Nanotubes

In this theoretical work, we study the Raman spectra of hydrogenated single walled carbon nanotubes (SWNTs) using the spectral moments method (SMM) coupled to the bond polarizability model. The effect of the C-H bond on the Raman modes of carbon nanotube are analyzed. Percentage of hydrogenation from 1% to 5%, are investigated. We found that the stretching modes of C-H bonds are clearly observed in the 2880-2900 cm-1 range and the Radial Breathing Mode (RBM) of SWNTs is more affected by the hydrogenated than the G-band. The reappearance of new Raman active modes in the D-band is also predicted as we increase the hydrogenation concentration.