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

Abstract: We report an \emph{ab inito} investigation on the ground-state atomic configuration, electronic structures, magnetic and spin-dependent transport properties of Mn-doped Au$_{25}$ nanoclusters protected by thiolate. It is found that the most stable dopant sites are near surfaces, rather than the center positions of the nanoparticles. Transport calculations show that high-performance spin filters can be achieved by sandwiching these doped clusters between two nonmagnetic Au electrodes. The nearly perfect spin filtering originates from localized magnetic moments of these clusters that are well protected by ligands from the presence of electrodes.