Self-assembly of fullerenes and graphene flake: A molecular dynamics study

JW Feng and HM Ding and YQ Ma, CARBON, 90, 34-43 (2015).

DOI: 10.1016/j.carbon.2015.03.071

The interaction between graphene and other materials is of great importance for its potential applications in nanotechnology. In this paper, by using all atom molecular dynamics simulations, we systematically investigate the self-assembly of fullerenes (diameter from 0.7 to 2.3 nm) and graphene at room temperature (300 K). It is found that single fullerene can be wrapped by graphene nanoribbon (GNR) due to the van der Waals interaction between them. However, if the GNR is wide enough, the fullerene will only bind to the surface of GNR. To overcome the bending energy of wide GNR, we further use multiple fullerenes, and find that they can self-assemble into various structures. Importantly, fullerenes show dramatically different behaviors as the size changes. Giant fullerenes can work together to scroll a very large graphene from the corner, while this effect is weakened or even disappears in the cases of smaller ones. Finally, we also find that the wrapping process can be completely retarded by adding a substrate below the graphene flake. (C) 2015 Elsevier Ltd. All rights reserved.

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