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We investigate how parameters of the model of semi-infinite graphene based ona graphene nanoribbon under periodic boundary conditions affect the accuracy ofab initio calculations of reactions at graphene edges by the example of thefirst stage of reconstruction of zigzag graphene edges, formation of apentagon-heptagon pair. It is shown that to converge properly the results, thenanoribbon should consist of at least 6 zigzag rows and periodic images of thepair along the nanoribbon axis should be separated by at least 6 hexagons. Theconverged reaction energy and activation barrier for formation of an isolatedpentagon-heptagon pair are found to be -0.15 eV and 1.61 eV, respectively. Itis also revealed that such defects reduce the graphene edge magnetization onlylocally but ordering of spins at opposite nanoribbon edges switches from theantiparallel (antiferromagnetic) to parallel one (ferromagnetic) uponincreasing the defect density.

Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction