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García-Fuente A, Gallego LJ, Vega A. Spin currents and filtering behavior in zigzag graphene nanoribbons with adsorbed molybdenum chains. J Phys Condens Matter. 2015;27(13):135301doi: 10.1088/0953-8984/27/13/135301.
García-Fuente, A., Gallego, L. J., & Vega, A. (2015). Spin currents and filtering behavior in zigzag graphene nanoribbons with adsorbed molybdenum chains. Journal of physics. Condensed matter : an Institute of Physics journal, 27(13), 135301. https://doi.org/10.1088/0953-8984/27/13/135301
García-Fuente, A, et al. "Spin currents and filtering behavior in zigzag graphene nanoribbons with adsorbed molybdenum chains." Journal of physics. Condensed matter : an Institute of Physics journal vol. 27,13 (2015): 135301. doi: https://doi.org/10.1088/0953-8984/27/13/135301
García-Fuente A, Gallego LJ, Vega A. Spin currents and filtering behavior in zigzag graphene nanoribbons with adsorbed molybdenum chains. J Phys Condens Matter. 2015 Apr 10;27(13):135301. doi: 10.1088/0953-8984/27/13/135301. Epub 2015 Mar 13. PMID: 25765052.
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J Phys Condens Matter. 2015 Apr 10;27(13):135301. doi: 10.1088/0953-8984/27/13/135301. Epub 2015 Mar 13.

Spin currents and filtering behavior in zigzag graphene nanoribbons with adsorbed molybdenum chains.

Journal of physics. Condensed matter : an Institute of Physics journal

A García-Fuente, L J Gallego, A Vega

Affiliations

  1. Department of Chemistry, University of Fribourg, CH-1700 Fribourg, Switzerland. Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, E-47011 Valladolid, Spain.

PMID: 25765052 DOI: 10.1088/0953-8984/27/13/135301

Abstract

By means of density-functional-theoretic calculations, we investigated the structural, electronic and transport properties of hydrogen-passivated zigzag graphene nanoribbons (ZGNRs) on which a one-atom-thick Mo chain was adsorbed (with or without one or two missing atoms), or in which the passivating hydrogen atoms were replaced by Mo atoms. Mo-passivated ZGNRs proved to be nonmagnetic. ZGNRs with an adsorbed defect-free Mo chain were most stable with the Mo atoms forming dimers above edge bay sites, which suppressed the magnetic moments of the C atoms in that half of the ribbon; around the Fermi level of these systems, each spin component had a transmission channel via the Mo spz band and one had an additional channel created by polarization of the ZGNR π* band, leading to a net spin current. The absence of an Mo dimer from an Mo chain adsorbed at the ZGNR edge made the system a perfect spin filter at low voltage bias by suppressing the Mo spz band channels. Thus this last kind of hybrid system is a potential spin valve.

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