Chiral Au-22(SR)(17)(-): a new ligand-binding strategy for structural prediction of thiolate-protected gold nanocluster

A new atomic structure of chiral thiolate-protected gold nanocluster Au-22(SR)(17)(-) is predicted on the basis of the new ligand-binding strategy, namely, redistributing the Au-S staple motifs on the well-known Au-10 core from previously laboratory-determined Au-21(SR)(15) crystal structure. Density functional theory calculations show that this structure is very likely the realistic structure for the synthesized Au-22(SR)(17)(-).