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Exploration of the Doping Effect in the Thiolate-protected Gold Nanoclusters: DFT Simulations of H2S-nanoalloy Complexes

The atomically precise method has become an important technique to adjust the core of thiolate-protected gold nanoclusters to improve physical and chemical properties. But the doping effect on the structural stability has not been systematically summarized. In this work, the H2S-nanoalloy molecules with different doping metal atoms has been investigated to elucidate the impact of the dopant on the structures. With DFT simulation results, the zinc group atoms as dopants may be influenced by surrounded gold atoms and the binding of the thiolate units are enhanced. The simulated zinc group data when combined to the gold group and plantinum group data can be summarized in the perspective of balance between the ligand-core binding and core cohesive energies. Most of dopants drive the modeled nanoclusters away from the balance especially when the metal atom replaced the gold atom in gold-sulfur bindings. But when cores of the nanoclusters are dominated by gold atoms, the dopants may achieve "saturation" such that the balance in the doped clusters may be corrected. This work provide a simple profile to understand the internal shift of the structure introduced by the atomically precise method.