Insertion of atoms and fullerenes into layers of graphene structures



Publication Details

Thamwattana, N. (2012). Insertion of atoms and fullerenes into layers of graphene structures. Dynamics of Continuous, Discrete and Impulsive Systems Series B: Applications and Algorithms, 19 (4-5b), 597-611.


In this paper, we use a continuum approach together with the Lennard-Jones potential to determine the potential energy for an atom and a C60 fullerene interacting with a single-layer graphene sheet. We also consider the interactions involving double-layer graphene structures. In order to explore the possibility of using double-layer graphene structures as a nano-carrier for targeted drug delivery, we investigate the molecular insertion of a carbon atom and a C60 molecule into the space between the graphene layers. We find that an atom and the outer surface of the fullerene prefer to be approximately 3.4 and 2.95 ˚A away from a single-layer graphene, which is consistent with the literature. Further, we find that the minimum distances between the two layers of the graphene structure for an atom and a C60 molecule to be accepted into the interspace are 6.2 and 12.2 ˚A, respectively. However, we find that when the distances between the layers equal to 6.8 and 13 ˚A for the atom and the C60 molecule, respectively, the total interaction energy is minimum and therefore the system is most stable. When the inter-layer distance is greater than 6.8 and 13 ˚A for the atom and the fullerene C60, even though the atom and the fullerene C60 will be accepted into the inter-layer spacing, the system is not stable as the energy is higher. Knowledge of the size of the inter-layer spacing may be particularly useful for the design of the double-layer graphene structures for drug delivery applications.

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