Raman analysis of conjugated bithiophene (2T) encapsulated in semiconducting and metallic single‐walled carbon nanotubes

Abstract

AbstractIn this theoretical work, the encapsulation effect of bithiophene (2T) inside single‐walled carbon nanotubes (SWCNTs) is reported. The optimum configurations of 2T inside SWCNTs (2T@SWCNTs) are derived from minimum energy calculations using a Lennard‐Jones expression to describe the van der Waals intermolecular interactions. The great number of atoms present the main handicap for the theoretical study of our systems. A hybrid approach is set out to build a dynamic model of 2T@SWCNTs systems. This approach combines density of functional theory and molecular dynamics. We have finally developed the process necessary to build the dynamic matrix of our systems. After calculation of the dynamical model, for the obtained configuration of 2T@SWCNTs, the nonresonant Raman spectra have been calculated using the spectral moment's method. The charges transfer in the hybrid systems has been investigated by analyzing the Raman active modes of 2T molecule and the G‐band modes of free SWCNTs and 2T@SWCNTs hybrid systems.