Structural, electronic and magnetic properties of 5d transition metal mediated benzene adsorption on graphene: A first-principles study

• The most stable adsorption sites are different for different TM atoms.
• The TM atoms adsorption can turn pristine graphene into magnetic metal.
• The Bz molecule adsorption can turn the TM/graphene into nonmagnetic.
• The vdW interactions have negligible electronic properties of the most stable Bz/TM/graphene.

The 5d transition metal (TM) atoms mediated benezene (Bz) adsorption on the surface of graphene (Bz/TM/graphene) has been investigated using first-principles method. The most stable adsorption sites are different for different TM atoms. Three favorable mediated TM atoms are Re, W and Ta at hollow (H), H and bridge (B) sites (PBE) [H, H and H sites (vdW-DF)], respectively. Bz can be chemically adsorbed on the Hf, Os, Pt and Ir mediated graphene. For La and Au, their binding energies are independent of the adsorption sites implies that Bz can be physically adsorbed on the TM/graphene structure mainly stemmed from the van de Waals interaction. The interaction between graphene and TM atoms also induces a significant spin splitting between the majority and minority spin density of states (DOS), giving rise to a magnetic moment, while the adsorption of Bz molecule can turn a few magnetic TM/graphene into nonmagnetic.

Figure optionsDownload as PowerPoint slideThe structural, electronic and magnetic properties of the 5d transition metal mediated benzene adsorption on graphene are investigated using first-principles calculations.