Chirality-Selective Transport of Benzene Molecules on Carbon Nanotubes

Using
molecular dynamics simulations, we predict an effect of chirality
on the conduction of benzene molecules along the surface of carbon
nanotubes (CNTs) subjected to a thermal gradient. The group drift
velocity of the molecules was found to be maximal in the case of an
armchair CNT and was found to decrease with decreasing chiral angle.
This chirality effect on thermodiffusion was induced by a variation
in the optimized paths of molecules that change with different electronic
overlaps at the interface. The mechanism of thermophoretic transport
was identified to be coupled with a gradient of adsorbate–substrate
interaction energy, which originates from the anharmonic nature of
the van der Waals potential.