Encapsulation Dynamics of a C<SUB>60</SUB> Buckminsterfullerene Into a Graphene Nanoribbon Trench

Abstract

Graphene nanoribbon (GNR) trench can be applied to media for nanoelectronic devices and the nanospaces in the GNR trench can be considered as a nanocontainer. Since the encapsulation of C 60 in the GNR trench is favorable on energetic grounds and occurs rapidly by exposing GNR trench to sublimed C 60 molecules, the nanospaces in the GNR trench are filled with C 60 molecules. Encapsulated C 60 molecules can be extruded by externally applied force fields. Since the nanospace inside the GNR trench can be refilled when its open surface is exposed to sublimed C 60 molecules, the GNR trench can be permanently used in ideal conditions of no chemical reaction and no mechanical deformation. In this work, we investigated two mechanisms of C 60 encapsulation into the GNR trench via molecular dynamic simulations. The energy barrier of approximately 0.2 eV height was found to exit near the GNR trend edge. This work shows the probability of a nanocontainer based on GRN trench in the nanometer ranges.