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Chemisorption of hydrogen on graphene is studied using atomistic simulationswith the second generation of reactive empirical bond order Brennerinter-atomic potential. The lowest energy adsorption sites and the mostimportant metastable sites are determined. The H concentration is varied from asingle H atom, to clusters of H atoms up to full coverage. We found that whentwo or more H atoms are present, the most stable configurations of Hchemisorption on a single graphene layer are ortho hydrogen pairs adsorbed onone side or on both sides of the graphene sheet. The latter has the highesthydrogen binding energy. The next stable configuration is the ortho-para paircombination, and then para hydrogen pairs. The structural changes of graphenecaused by chemisorbed hydrogen are discussed and are compared with existingexperimental data and other theoretical calculations. The obtained results willbe useful for nanoengineering of graphene by hydrogenation and for hydrogenstorage.

Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane