Molecular Mechanics Methods of Carbon Nanotubes Vibration Spectra with and without Molecules Incorporation

Abstract

This work explored the influence of molecules, incorporated in a single wall nanotube, on the nanotube vibration spectrum using the molecular mechanics methods. It has been shown that the main effect results in shifting the spectra towards a lower frequency region. The shift value is 5 - 10 % and depends on the molecule type incorporated in the nanotube. The shift increases as the number of incorporated molecules increases but this shift is not linearly proportional to this number.