Density functional theory calculations of various atomic species on graphene sheet were investigated as prototypes for the formation of nano-structures on graphene. The adsorption energies and migration energies in adsorption sites on graphene sheet were investigated computationally for many atomic species, including transition metals, noble metals, nitrogen and oxygen, from atomic number 1 to 83, using the density functional theory calculation. The calculations were performed for adatoms at three sites having symmetry, H6, B and T on a 3 x 3 super-cell. For the adsorption energy and migration energy, a study was performed that covered almost all of the periodic table. The calculated results showed that adsorption for metal and transition metal elements was mainly on the H6-site, whereas non-metallic elements showed a tendency to adsorb on the B-site. When a metal–graphene junction was considered, not only the adsorption energy but also the migration energy was important. the minimum limit of the migration energy of the adatom was estimated. It was found that 3d transition metals and some non-metallic elements had a very high migration energy.

Migration of Adatom Adsorption on Graphene Using DFT Calculation. K.Nakada, A.Ishii: Solid State Communications, 2011, 151[1], 13-6