Electronic and Vibrational studies of Single Wall Carbon Nanotubes inside Boron nitride Nanotubes

Abstract

This work focuses on Raman spectra and band gap calculations of single-walled carbon nanotube (SWCNT) inside single-walled boron nitride nanotube (SWBNNT). The diameter and chirality effects are discussed. The spectral moment's method was shown to be a powerful tool for determining vibrational spectra (infrared absorption, Raman scattering and inelastic neutron-scattering spectra) of harmonic systems. The calculations of vibrational properties of double-walled hybrid nanostructures SWCNT inside SWBNNT (SWCNT@SWBNNT) are performed in the framework of the force constants model, using the spectral moment's method (SMM). The electronic density of states and the band structures of our systems was investigated. This study can provide benchmark to understand the experimental data of SWCNT@SWBNNT nanotubes.