Coherent spin transport in a natural metalloprotein molecule

Abstract

Recently, the long-range spin-selective transport in chiral molecules has been investigated for bio-spintronics. The experimental results for a natural metalloprotein molecule suggested a high spin selectivity. I performed first-principle calculations of electron spin transport in a natural metalloprotein molecule based on the Landauer formula. A gold–metalloprotein–gold device model was used to confirm the high spin polarization. There was a relatively large spin density at some amide groups in the helical peptide structures. Furthermore, a large spin density of iron atoms enhanced the spin density of the neighboring coordinated atoms, resulting in spin polarization in the whole molecule.