Abstract
We investigated spin-dependent transport properties of a single-molecule magnet Mn(dmit)2 with a coplanar or perpendicular conformation using first-principles density functional theory combined with nonequilibrium Green’s function method. It was found that the current flowing through the junction comprised of two Au leads and a Mn(dmit)2 molecule is high spin-polarized, up to a high efficiency of 82%, if the two ligands of the molecule are orientated in the same plane. The current is strongly suppressed when a ligand is rotated and perpendicular to the other. These results suggest that Mn(dmit)2 is a potential candidate for spin filters or molecular switches.
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