Atomic simulation of the formation and mechanical behavior of carbon nanoscrolls

Song, H. Y.; Geng, S. F.; An, M. R.; Zha, X. W.
April 2013
Journal of Applied Physics;Apr2013, Vol. 113 Issue 16, p164305
Academic Journal
The process of the formation of a carbon nanoscroll (CNS) from a planar monolayer graphene, initiated by a single-walled carbon nanotube (SWCNT), is investigated by using molecular dynamics simulations. The results show that once the radius of the SWCNT is above a critical value, the SWCNT can activate and guide the rolling of the graphene, and finally form a CNS with the SWCNT inside. During the process of forming the CNS, the van der Waals force plays an important role. The influences of nickel atoms on the formation and mechanical behavior of the CNS are also studied. The results show that there is no appreciable difference between the self scrolling of an ideal graphene (without nickel atoms) and that of a graphene with nickel atoms except for the different times required for the scrolling. The simulations also indicate that adding nickel atoms to two opposite edges (paralleling to the SWCNT axis) of the graphene before rolling is an effective strategy to increase the structural stability and critical buckling load of the CNS.


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