Molecular structure and tube diameter dependence of the thiophene oligomers encapsulated in single-walled carbon nanotubes by molecular dynamics simulations

The effects of the chirality and the diameter of Single-Walled Carbon Nanotubes (SWNTs) on the molecular orientations and molrcular motions of the quarterthiophenes (4T) encapsulated in SWNTs were investigated by using Molecular Dynamics (MD) simulations. The Dreiding intramolecular potential and the OPLS intermolecular potential were used. It was found that encapsulated 4T molecules are oriented along the longitudinal axis of the tube. It was also found that 4T molecules is not encapsulated in the SWNT of a diameter that is smaller than 8.7Å