▎ 摘　　要

The structural, electronic, and magnetic properties of transition metal atoms intercalated bilayer graphene, [GTMG](x/y), (x, y is integer, TM = Ti, Cr, Mn, Fe) with different TM/carbon hexagons ratios and insertion patterns, are systematically studied by density functional theory calculations. All the studied systems are thermodynamically stable and competitive ionic covalent bonding characters are dominated in the TM-graphene interaction. Most studied systems are ferromagnetic; particularly, [GCrG](1:18), [GCrG](1:9), [GFeG](1:6(1)), and [GTMG](1:6(2)) (TM = Cr, Mn, Fe) exhibit large magnetic moment of 4.43, 5.60, 7.02, 10.85, 9.04, and 5.19 mu(B) per unit cell, respectively. In contrast, [GCrG](1:8) and [GFeG],., are ferrimagnetic, while eight other [GTMG](x/y) are nonmagnetic. Moreover, five intercalation nanostructures of [GTMG](1:18) (TM = Ti, Mn), [GTMG](1:9) (TM = Ti, Mn) and [GTiG](1:6) are semiconductors with the gaps of 0.141/0.824 eV, 0.413/0.668 eV, and 0.087 eV, respectively. Comparison on different isomers with same TM/carbon hexagons ratios showed that the electronic and magnetic properties of these [GTMG](x/y) are largely dependent on the TM atoms arrangement. For thus, an effective way to control the electronic and magnetic properties of graphene based nanostructures is proposed.