First-principles study of electron transport through the single-molecule magnet Mn12

Details First-principles study of electron transport through the single-molecule magnet Mn12 First-principles study of electron transport through the single-molecule magnet Mn12

2009-09-21

arxiv.org/abs/0909.3672v1

Phys. Rev. Lett. 102, 246801 (2009)

Physics

Condensed Matter

Materials Science

Scientific paper

We examine electron transport through a single-molecule magnet Mn12 bridged between Au electrodes using the first-principles method. We find crucial features which were inaccessible in model Hamiltonian studies: spin filtering and a strong dependence of charge distribution on local environments. The spin filtering remains robust with different molecular geometries and interfaces, and strong electron correlations, while the charge distribution over the Mn12 strongly depends on them. We point out a qualitative difference between locally charged and free-electron charged Mn12.

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