Encapsulation effect of π‐conjugated quaterthiophene on the radial breathing and tangential modes of semiconducting and metallic single‐walled carbon nanotubes

We developed a hybrid approach, combining the density functional theory, molecular mechanics, bond polarizability model and the spectral moment's method to compute the nonresonant Raman spectra of a single quaterthiophene (4T) molecule encapsulated into a single‐walled carbon nanotube (metallic or semiconducting). We reported the optimal tube diameter allowing the 4T encapsulation. The influence of the encapsulation on the Raman modes of the 4T molecule and those of the nanotube (radial breathing modes and tangential modes) are analyzed. An eventual charge transfer between the 4T oligomer and the nanotube is discussed. We study the encapsulation effect of quaterthiophene (4T) inside single‐walled carbon nanotubes. We reported the optimal tube diameter allowing the 4T encapsulation. We developed a hybrid approach to build a dynamic model of 4T@SWCNTs systems. An eventual charges transfer in the hybrid systems has been investigated.