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Density functional theory computational investigation was performed to study the electronic structures, muon sites, and the associated hyperfine interactions in [Au 25 (SR) 18 ] 0 and [Au 25 (SeR) 18 ] 0 where R is phenylethane. The calculated electronic structures show inhomogeneous spin density distribution and are also affected by different ligands. The two most stable muon sites near Au atoms in the thiolated system are MAu11 and MAu6. When the thiolate ligands were replaced by selenolate ligands, the lowest energy positions of muons moved to MAu6 and MAu5. Muons prefer to stop inside the Au12 icosahedral shell, away from the central Au and the staple motifs region. Muonium states at phenyl ring and S/Se atoms in the ligand were found to be stable and the Fermi contact fields are much larger as compared to the field experienced by muons near Au atoms.

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Density Functional Theory Studies of the Electronic Structure and Muon Hyperfine Interaction in [Au25(SR)18]0 and [Au25(SeR)18]0 Nanoclusters