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Chirality-Selective Transport of Benzene Molecules on Carbon Nanotubes

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posted on 31.01.2020, 20:22 by Zhao Wang
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.