▎ 摘　　要

Using first principles calculations, we systematically investigated the structural, electronic and magnetic properties of half-sandwiched organo-ligand (OL)-transition metal (TM) ligands functionalized singlelayer graphene (SLG) with diverse arrangement patterns, including zero-dimension (0D) TMnOL-(OL: Bz = C6H6, Np = C10H8, Ant = C14H10, TM = Ti, Cr, Mn, Fe, n = 1, 2, 3) and 1D organometallic molecule wires, [TMC4H2](infinity) and [TM2C6H2](infinity). In the studied structures, most TM atoms favor the hollow site of graphene, while a few favor the top site. All systems are chemically stable and the half-sandwiched TMnOL- ligands are covalently bonded with graphene. Interestingly, most TMnOL@Gs are ferromagnetic with the largest magnetic moment of 2.96 mu(B) for Cr(3)Ant@G(77). In addition, ferri-ferromagnetic properties are found for Fe2Np@G(77) and Fe(3)Ant@G(77), while antiferromagnetic properties are found for Ti(3)Ant@G(77). With the exception of FeBz@G(33), all the TMBz@G(33) and TMBz@G(66) are semiconductors and the band gap of CrBz@G(33) is as large as similar to 1.0 eV. As for FeBz@G, the gap for graphene at the Dirac point is opened to 0.673 eV, 0.581 eV and 0.148 eV within the 4 x 4, 5 x 5 and 6 x 6 supercell, respectively. Moreover, the band gaps for TM2Np@G(77) and TM(3)Ant@G(77) are largely reduced due to the increased coverage of TM atoms. Furthermore, robust magnetic and electronic properties are found for [TMC4H2](infinity)@G and [TMC6H2](infinity)@G, in which the magnetic moment of [MnC4H2](infinity)@G and [FeC6H2](infinity)@G per cell unit is rather large at around 2.36 mu(B) and 4.43 mu(B), respectively. Most [TMC4H2](infinity)@Gs and [TMC6H2](infinity)@Gs are metals, while [MnC4H2](infinity)@G is transformed to be a semiconductor.