Chiral Au22(SR)17−: a new ligand-binding strategy for structural prediction of thiolate-protected gold nanocluster†
Abstract
A new atomic structure of chiral thiolate-protected gold nanocluster Au22(SR)17− is predicted on the basis of the new ligand-binding strategy, namely, redistributing the Au–S “staple” motifs on the well-known Au10 core from previously laboratory-determined Au21(SR)15 crystal structure. Density functional theory calculations show that this structure is very likely the realistic structure for the synthesized Au22(SR)17−.