The environmental effect on the radial breathing mode of carbon nanotubes in water

We investigate, using molecular dynamics, the effect on the radial breathing mode (RBM) frequency of immersion in water for a range of single-walled carbon nanotubes. We find that nanotube-water interactions are responsible for an upshift in the RBM frequency of the order of 4-10 wave numbers. The upshift is comprised of two components: increased hydrostatic pressure on the nanotube due to curvature effects, and the dynamic coupling of the RBM with its solvation shell. In contrast to much of the current literature, we find that the latter of the two effects is dominant. This could serve as an innovative tool for determining the interaction potential between nanotubes/graphitic surfaces and fluids.