Lithium and antimony adsorbed on graphene studied by first-principles calculations

► We observe that the adsorption of Sb atoms on graphene is similar to the adsorption of Bi atoms. There exists a weak physisorption. ► We distorted the graphene lattice by removing C atom and changing lattice parameter, we observe the chemisorption. ► The additional adsorption of Li atoms change the electronic band structure of the system. Li atoms may tend to form clusters on the graphene surface.