A theoretical study of the monolayer-protected gold cluster Au₃₁₇(SR)₁₁₀

Significant efforts have been made to uncover the structures of monolayer-protected gold nanoclusters. However, the synthesis, crystallization, and structural analysis of gold nanoclusters with over 300 metal atoms is a grand challenge. In this work, a new gold nanocluster containing 317 gold atoms and 110 thiolate (SH) ligands (referred to as Au₃₁₇(SH)₁₁₀) is theoretically studied, which is larger in size than the formerly reported Au₂₇₉(SR)₈₄ cluster. The stability of the Au₃₁₇(SH)₁₁₀ cluster is studied based on calculations of the averaged cluster formation energy (E_ave), indicating that Au₃₁₇(SH)₁₁₀ has good structural stability and that the SPhCOOH (p-MBA) ligand is a good candidate for stabilizing the cluster. The calculation of density of state and the time-dependent density functional theory (TD-DFT) calculations of the optical absorption properties show that Au₃₁₇(SH)₁₁₀ is in a metallic state.