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

• Nanoribbon used to model semi-infinite graphene should consist of at least 6 rows. Distance between periodic images defects exceed lattice constants. The barrier 1.6 eV be passed start zigzag edge reconstruction. Atoms in isolated pentagon-heptagon pairs have small but nonzero magnetic moments. Spin ordering nanoribbon edges becomes parallel for large defect density. We investigate how parameters the based on a under boundary conditions affect accuracy ab initio calculations reactions by example first stage reconstruction edges, formation pair. It is shown that converge properly results, rows and pair along axis separated hexagons. converged reaction energy activation an are found –0.15 1.61 eV, respectively. also revealed such reduce magnetization only locally spins opposite switches from antiparallel (antiferromagnetic) one (ferromagnetic) upon increasing