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.