Local pathways in coherent electron transport through iron porphyrin complexes: A challenge for first-principles transport calculations

Carmen Herrmann, Gemma C. Solomon, Mark A Ratner

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Abstract

We investigate the coherent electron transport properties of a selection of iron porphyrin complexes in their low-spin and high-spin states, binding the system to metallic electrodes with three different substitution patterns. We use a study of the local transmission through the complexes and their molecular orbitals to show the role of the various components of the molecular structure in mediating electron transport. While there are energies where the metal center and the axial ligands participate in transport, in the off-resonant energy range, these components simply form a scaffold, and the transport is dominated by transmission through the porphyrin macrocyle alone. This is still true when going from the low-spin to the high-spin state, except that now, an additional iron-centered MO contributes to transport in the formerly off-resonant region. It is found that while the choice of the exchange-correlation functional can strongly influence the quantitative results, our qualitative conclusions hold irrespective of the functional employed.

Original languageEnglish
Pages (from-to)20813-20820
Number of pages8
JournalJournal of Physical Chemistry C
Volume114
Issue number48
DOIs
Publication statusPublished - Dec 9 2010

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

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