Single-wall boron nitride nanotubes encapsulating conjugated bithiophene molecule: Raman analysis

Abstract

In this paper, we investigate the hybrid systems based on single-wall boron nitride nanotubes (SWBNNTs) encapsulating the bithiophene molecule (2T) by a combination of molecular dynamics, density functional theory (DFT), and spectral moments method (SMM). The structural stability of the hybrid systems 2T@SWBNNTs is explored using Lennard-Jones potential. We computed the optimal SWBNNTs diameter for which the resulting hybrids 2T@SWBNNTs are stable. Then, we report the calculated Raman spectra of the 2T molecule and the (7,7) SWBNNT before and after encapsulation. The structural stability and the occurrence (or not) of a possible charge transfer in the hybrid 2T@ (7,7) are investigated by analyzing the encapsulation effects on the Raman active modes of the (7,7) nanotube, as well as on those of the 2T molecule.