Periodic arrays of intercalated atoms in twisted bilayer graphene: an \it{ ab initio} investigation

Abstract

We have performed an \it {ab initio} investigation of transition metals (TMs = Mo, Ru, Co, and Pt) embedded in twisted bilayer graphene (tBG) layers. Our total energy results reveal that, triggered by the misalignment between the graphene layers, Mo and Ru atoms may form a quasi-periodic (triangular) array of intercalated atoms. In contrast, the formation of those structures is not expected for the other TMs, Co and Pt atoms. The net magnetic moment (m) of Mo and Ru atoms may be quenched upon intercalation, depending on the stacking region (AA or AB). For instance, we find a magnetic moment of 0.3 $\mu_{\rm B}$ (1.8 $\mu_{\rm B}$) for Ru atoms intercalated between the AA (AB) regions of the stacked twisted layers. Through simulated scanning tunneling microscopy (STM) images, we verify that the presence of intercalated TMs can be identified by the formation of bright (hexagonal) spots lying on the graphene surface.