Spin-dependent electronic transport through a porphyrin ring ligating anatom: Anab initiostudy
- 18 December 2006
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 74 (24), 245320
- https://doi.org/10.1103/physrevb.74.245320
Abstract
Conductance calculations employing density functional theory methodology and Landauer formalism predict that a ligated iron atom can be used as a switching device. The iron atom is ligated in our models by a porphyrin molecule. The iron-porphyrin molecular device is shown to lose more than 66% of its conductance by shifting from the low spin coupling state to excited spin states. Further reduction is also correlated with a mechanical distortion of the porphyrin plane. Both the distortions and spin transitions are fast processes that can be invoked by manipulating the iron’s ligation scheme through the axial ligands.Keywords
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