Self-organised formation of nanotubes from graphene ribbons. A molecular dynamics study

Self-organizing Behavior of Y-junctions of Graphene Nanoribbons

“…Namely it makes possible precise positioning of the patterns one over the other in a practical realization. Between the ribbon and the support, we supposed van der Waals interaction [32]. In a recent publication nanoribbon rings role up in a self-organizing way on metal wires [33].…”

“…In our previous publication [24,32] we have studied the self-organized formation of nanotubes from graphene ribbons in molecular dynamics simulation. The distance between the two initial ribbons was 0.35 nm.…”

“…and 10, we have found likely, that we can get significantly better results if the simulations are carried out with substrates. On models of straight carbon nanotubes, we have already succeeded in showing the beneficial effect of the substrates from the viewpoint of coalescence [32]. We thought that the substrate, as a physical constraint, will not allow, in case of the junctions either, the turning out of the half-coadunate sections abiding to the evolution of coercion into graphene sheet, moreover, it will not allow the graphene ribbons positioned one above the other to slip aside either.…”

“…In this case, as a substrate, similarly to the case of the straight ribbons [32], we have chosen a multi-layer graphene sheet, too. At the simulation input we placed the two parallel graphene ribbons between the substrates in accordance with the equilibrium distance characteristic to the crystal planes of the graphite crystal (see in Fig.…”

“…11), here we launched the runs also with the conditions of d A = d B = d n = 3.35 Å. For the modeling of the van der Waals interaction between the substrates and the graphene nanoribbons, in the present case, we applied the Lennard-Jones potential as well, with the parameters used in case of straight tubes [32].…”