title: Electronic and magnetic properties of silicon supported organometallic molecular wires: a density functional theory (DFT) study.
abstract: The electronic and magnetic properties of transition metal (TM = Sc, Ti, V, Cr and Mn) atom incorporated single and double one-dimensional (1D) styrene molecular wires confined on the hydrogen-terminated Si(100) surface are explored for the first time by means of spin-polarized density functional theory, denoted as Si-[TM(styrene)]. It is unveiled that TM atoms bind asymmetrically to the adjacent phenyl rings, which leads to novel electronic and magnetic properties in stark contrast to the well-studied gas phase TM-benzene molecular wires. Si-[Mn(styrene)]∞ and Si-[Cr(styrene)]∞ single molecular wires (SMWs) are a ferromagnetic semiconductor and half metal, respectively. Creation of H-atom defects on the silicon surface can introduce an impurity metallic band, which leads to novel half-metallic magnetism of a Si-[Mn(styrene)]∞ system. Moreover, double molecular wires (DMWs) containing two identical or hetero SMWs are theoretically designed. The [Mn(styrene)]∞-[Cr(styrene)]∞ DMW exhibits half-metallic magnetism where the spin-up and spin-down channels are contributed by two single molecular wires. Finally, we demonstrate that introducing a TM-defect may significantly affect the electronic structure and magnetic properties of molecular wires. These studies provide new insights into the structure and properties of surface supported 1-D sandwiched molecular wires and may inspire the future experimental synthesis of substrate confined organometallic sandwiched molecular wires.
authors.affiliation: Department of Chemistry, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University, Hunan Province 411105, P. R. China. ypnku78@gmail.com.
authors.forename: Xia
authors.initials: X
authors.lastname: Liu
authors.forename: Yingzi
authors.initials: Y
authors.lastname: Tan
authors.forename: Xiuling
authors.initials: X
authors.lastname: Li
authors.forename: Xiaojun
authors.initials: X
authors.lastname: Wu
authors.forename: Yong
authors.initials: Y
authors.lastname: Pei