Mn-doped Thiolated Au$_{25}$ Nanoclusters: Atomic Configuration, Magnetic Properties, and A Possible High-performance Spin Filter

摘要

We report an \emph{ab inito} investigation on the ground-state atomicconfiguration, electronic structures, magnetic and spin-dependent transportproperties of Mn-doped Au$_{25}$ nanoclusters protected by thiolate. It isfound that the most stable dopant sites are near surfaces, rather than thecenter positions of the nanoparticles. Transport calculations show thathigh-performance spin filters can be achieved by sandwiching these dopedclusters between two nonmagnetic Au electrodes. The nearly perfect spinfiltering originates from localized magnetic moments of these clusters that arewell protected by ligands from the presence of electrodes.