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Issue 32, 2015
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Electronic and magnetic properties of silicon supported organometallic molecular wires: a density functional theory (DFT) study

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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.

Graphical abstract: Electronic and magnetic properties of silicon supported organometallic molecular wires: a density functional theory (DFT) study

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Publication details

The article was received on 22 Apr 2015, accepted on 05 Jul 2015 and first published on 10 Jul 2015


Article type: Paper
DOI: 10.1039/C5NR02608C
Nanoscale, 2015,7, 13734-13746

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    Electronic and magnetic properties of silicon supported organometallic molecular wires: a density functional theory (DFT) study

    X. Liu, Y. Tan, X. Li, X. Wu and Y. Pei, Nanoscale, 2015, 7, 13734
    DOI: 10.1039/C5NR02608C

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