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Issue 43, 2016
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Electron-doping induced half-metallicity in one-dimensional Co-dithiolene molecular wires

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Abstract

Motivated by experimental synthesis of a unique one dimensional organometallic Co-dithiolene molecular wire, we employ density functional calculations to study its electronic and magnetic properties. The ground state of this molecular wire is identified to be an antiferromagnetic (AFM) semiconductor with a medium-sized indirect band gap. However, it could be converted into an intriguing ferromagnetic (FM) half-metal via electron doping. The spontaneous occurrence of ferromagnetism is driven by the enhanced density of states at the Fermi level when sufficient electrons are doped, which can be well understood from the Stoner model. Our results would open new possibilities for applying the Co-dithiolene molecular wire in spin-based electronic devices besides its efficient applications in hydrogen evolution reactions.

Graphical abstract: Electron-doping induced half-metallicity in one-dimensional Co-dithiolene molecular wires

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Publication details

The article was received on 02 Aug 2016, accepted on 15 Sep 2016 and first published on 16 Sep 2016


Article type: Paper
DOI: 10.1039/C6TC03297D
Citation: J. Mater. Chem. C, 2016,4, 10209-10214
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    Electron-doping induced half-metallicity in one-dimensional Co-dithiolene molecular wires

    T. Zhang, L. Zhu and G. Chen, J. Mater. Chem. C, 2016, 4, 10209
    DOI: 10.1039/C6TC03297D

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