First-principle study of the transition-metal adatoms on B-doped vacancy-defected graphene

Abstract

The energetic, electronic, and magnetic properties of transition metal (TM) atoms absorbed on modified graphene, including B-dopant, vacancy, and combination of these two, were theoretically investigated using the density functional theory (DFT) method. It was found that the adsorption of TM atoms (V, Mn, Fe and Ni) was significantly enhanced by the presence of vacancy sites. Furthermore, the introduction of B-dopant affected the adsorption process of TM atoms and the band structure of graphene. The results of partial electronic density of states (PDOS) indicated that the influence by B-dopant was due to the interaction between the 2p orbital of B atoms and 3d orbital of TM atoms. Interestingly, the strong hybridization contributed by B-2p and C-2p at vacancy sites enlarged the adsorption energies of TM-adatoms. It is expected that the results could provide useful information to explore application of graphene as spintronic and electronic devices.