Simulation of Folded and Scrolled Packings of Carbon Nanoribbons

A simple model of a molecular chain on the plane, which allows the description of folded and scrolled packings of graphene nanoribbons, has been proposed. Using this model, possible steady states of single-walled graphene nanoribbons have been obtained, their stability has been shown, and their energy has been calculated as a function of the nanoribbon length L. The results obtained have been easily interpreted taking into account that the formation of van der Waals bonds results in an energy gain, while the bending of the nanoribbon leads to an energy loss. It has been shown that, at L > 13.39 nm, the minimum energy among the studied conformations is inherent in the scrolled packing, which is possible for nanoribbons with length L >= 5.77 nm. For shorter nanoribbons, only the plane form exists. The simplicity of the proposed model allows the consideration of the dynamics of longer graphene nanoribbon rolls at rather long time intervals.