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We demonstrate theoretically that hydrogenation and annealing applied tonanoscale carbon structures play a crucial role in determining the final shapeof the system. In particular, graphene flakes characterized by the linear andnon-hydrogenated zigzag or armchair edges have high propensity to merge into abigger flake or a nanotube (the formation of a single carbon-carbon bond lowersthe total energy of the system by up to 6.22 eV). Conversely, the line of the$sp^2$ carbon bonds (common for pure carbon structures such as graphene or acarbon nanotube) converted into the $sp^3$ type by hydrogenation shows anability to disassemble the original structure by cutting it along the line ofthe modified bonds. These structural transformations provide us with anunderstanding of the behavior of mobile carbon structures in solution and adistinct scenario of how to preserve the original structure which would be acrucial issue for their application in carbon-based electronics.

Zipping and unzipping of nanoscale carbon structures