3D TRANSITION METAL-ADSORBED GRAPHENE

The adsorption of manganese and chromium on graphene is investigated using first principles based on density functional theory. The binding energy, optimal geometric structures, band structure, density of states, charge density, and charge density difference, spin distribution, and magnetic moment of each adatom-adsorbed graphene system are calculated in detail. The calculated results show that the most stable adsorption positions of both Mn and Cr on graphene are hollow sites. The calculated adsorption of all systems illustrates strong hybridization between transition metal adatoms and graphene, as well as metallic behavior. Besides, the positive magnetic moment shows that the Mn- and Cr-adsorbed graphenes have ferromagnetic configurations. The electronic and magnetic properties of Mn- and Cradsorbed graphenes reveal that the transition metal-adsorbed graphene systems have potential for applications in the future.