Periodic graphene nanobuds: A novel Li-storage material

The characteristics of lithium adsorption on graphene and periodic graphene nanobuds (PGNBs) have been studied by means of density functional theory calculations. All calculations have been performed within the Perdew–Burke–Erzenhof functional as implemented in the SIESTA package, with a double-ζ plus polarization basis set. Several starting configurations were considered for interacting systems. The results show that the Li atom is strongly adsorbed on a pure graphene with a binding energy of about −0.85 eV. However, the binding energy enhances to −2.58 eV when Li binds to a PGNB at the hollow site above the center of the nonagon ring. It was found that the increase in binding is due to significant charge transfer from the Li to the PGNB. The stability of the Li/PGNB system was evaluated within ab initio molecular dynamics simulation which has been carried out at room temperature. The very favorable binding energy obtained as well as high specific surface of PGNB (due to attached fullerenes) suggest a considerable possibility to experimentally apprehend these novel systems as a superior media for Li ions storage.