Molecular mobility on graphene nanoribbons
M Jafary-Zadeh and CD Reddy and YW Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 2129-2135 (2014).
Graphene nanoribbons (GNRs) have been proposed to be used as nanoscale mass-conveyor highways. However, how factors such as edge confinement, edge rippling, ribbon twisting, and thermal fluctuations affect the mobility of admolecules on GNRs for such application remains unknown. Using molecular dynamics (MD) simulations, we address these issues by investigating the surface mobility of a physisorbed C-60 admolecule on pristine GNRs. We show that the absorption energy and edge energy barrier of a GNR are able to keep and confine the admolecule motion only on one side of the GNR. The twisting of narrow GNRs in combination with thermal fluctuations causes the admolecule to move in a helical trajectory, and thus markedly affects its mobility. As the GNR width increases, its twisting is gradually inhibited, and the motion of the admolecule becomes planar. A comparison between the results from our MD simulations and those from the confined Langevin model indicates that the distinct behavior of molecular mobility on narrow GNRs is due to their twisting rather than geometrical confinement. These findings shed light on the important factors that control the characteristics of the GNR-based mass transport highways.
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