4.7 Article

Designing organic spin filters in the coherent tunneling regime

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 22, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.3598519

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Funding

  1. Deutsche Forschungsgemeinschaft (DFG)
  2. Danish Council for Independent Research \ Natural Sciences
  3. U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001059]

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Spin filters, that is, systems which preferentially transport electrons of a certain spin orientation, are an important element for spintronic schemes and in chemical and biological instances of spin-selective electronic communication. We study the relation between molecular structure and spin filtering functionality employing a theoretical analysis of both model and stable organic radicals based on substituted benzene, which are bound to gold electrodes, with a combination of density functional theory and the Landauer-Imry-Buttiker approach. We compare the spatial distribution of the spin density and of the frontier central subsystem molecular orbitals, and local contributions to the transmission. Our results suggest that the delocalization of the singly occupied molecular orbital and of the spin density onto the benzene ring connected to the electrodes, is a good, although not the sole indicator of spin filtering functionality. The stable radicals under study do not effectively act as spin filters, while the model phenoxy-based radicals are effective due to their much larger spin delocalization. These conclusions may also be of interest for electron transfer experiments in electron donor-bridge-acceptor complexes. (C) 2011 American Institute of Physics. [doi:10.1063/1.3598519]

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