XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Mn-doped Thiolated Au25 Nanoclusters: Atomic Confguration, Magnetic Properties, and A Possible High-performance Spin Filter
M. Zhou,1 Y. Q. Cai,1 M. G. Zeng,1 C. Zhang,1,2 and Y. P. Feng1
1Department of Physics, National University of Singapore, 2 Science Drive 3, Singapore, 117542
2Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore, 117543
We report an ab inito investigation on the ground-state atomic configuration, electronic structures, magnetic and spin-dependent transport properties of Mn-doped Au25 nanoclusters protected by thiolate. It is found that the most stable dopant sites are near surfaces, rather than the center position 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 ori g! inates from localized magnetic moments of these clusters that are well protected by ligands from the presence of electrodes


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