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Theoretical Study on Adsorption and Doping of Pd Atom on Graphene

The adsorption and doping of Pd atom on graphene have been investigated using density-functional theory. The structure, binding energy, Mulliken population, and density of states of Pd-graphene systems are calculated. For the adsorbed graphene, the bridge site is the most favorable adsorption site. The adsorbed and doped Pd atom can stay stably on graphene by donating their charges to graphene, resulting in the charge redistribution of graphene. After the Pd functionalization, the hybridization of states of Pd and C atoms can be observed, indicating strong interaction between them.