Effect of conjugation on the vibrational modes of a carbon nanotube dimer.

First Principles simulation studies using the density functional theory have been performed to investigate the effect of conjugation on vibrational modes when two CNTs of different chiralities are held together to constitute an inhomogeneous dimer. Raman Spectra of a (5, 0) CNT; a (6,0) CNT and a (5,0)- (6,0) CNT dimer comprising of parallel standing (5,0) and (6,0) CNTs held by weak Van der Waals were simulated. Various vibrational modes in different frequency regions have been discussed in detail.