Structures and growth pathways of AuCl (n ≤ 7) cluster anions.

Gold chloride clusters play an important role in catalysis and materials chemistry. Due to the diversity of their species and isomers, there is still a dearth of structural studies at the molecular level. In this work, anions of AuCl and AuCl (n = 2-4) clusters were obtained by laser desorption/ionization mass spectrometry (LDI MS), and the most stable isomers of AuCl were determined after a thorough search and optimization at the TPSSh/aug-cc-pVTZ/ECP60MDF level.