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

We examine electron transport through a single-molecule magnet Mn(12) 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 Mn(12) strongly depends on them. We point out a qualitative difference between locally charged and free-electron-charged Mn(12).