Study the Inducing Local Magnetic Moments in Bilayer Graphene via Metal Atom Adsorption with the help of density functional theory (DFT) .

Bilayer graphene, a two-dimensional carbon allotrope, exhibits remarkable electronic tunability but lacks intrinsic magnetism, hindering its application in spintronic devices. This study explores the density functional theory (DFT) to investigate the induction of local magnetic moments in bilayer graphene through the adsorption of transition metal atoms (Fe, Co, Ni). Using the Vienna Ab initio Simulation Package (VASP), we model a 4×4 supercell of AB-stacked bilayer graphene with metal atoms adsorbed at high-symmetry sites: the top, bridge, and hollow sites. We calculate adsorption energies, electronic structure, density of states (DOS), and magnetic moments, incorporating spin-polarized DFT with the Perdew-Burke-Ernzerhof (PBE) functional and van der Waals corrections (DFT-D3). The Fe and Co at the hollow site yield the highest adsorption energies (-1.89 eV and -1.78 eV, respectively) and significant magnetic moments (2.8 μB for Fe, 2.3 μ_B for Co), driven by strong hybridization between metal d-orbitals and graphene π-states. Thus, Ni induces negligible magnetism (< 0.3 μB) due to its nearly filled d-shell, resulting in weaker interactions. Bader charge analysis indicates notable charge transfer from Fe (0.6 e) and Co (0.4 e) to graphene, enhancing hybridization. The DOS shows spin-split states near the Fermi level for Fe and Co, confirming magnetic induction. Metal adsorption as a simulation approach to advanced magnetism in bilayer graphene, providing a pathway for designing spintronic devices, such as magnetic sensors and memory elements.