Abstract

Thiolate ligands are vital to thiolated gold nanoclusters (AuNCs). Considering the computational price, theoretical works practically replace –SR (R is the long organic group) in Aum(SR)n by –SH or –SCH3. However, the effects of the ligand replacement were seldom examined. Here, Au16(SR)12, Au21(SR)15 and Au24(SR)20 with experimentally used –SCH2C6H5 and other ligands including –SH, –SCH3, –SC3H7 were applied to examine the detailed effects. The results on structure, energy of frontier orbital and optical property suggest that using –SCH3 can generally reproduce the results with –SCH2C6H5. This work is helpful for understanding the effects of the thiolate ligands thoroughly.

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