title: Onset of double helical structure in small-sized homoleptic gold thiolate clusters.
abstract: Low-lying isomers of homoleptic gold thiolate clusters (AuSR)(N) (N = 6-12) are studied by using a global-minimum search method. Besides previously known zigzag crown structures for (AuSR)(N) (N = 6-12) and catenane structures for (AuSR)(N) (N = 10, 12), onset of a new structural family of double helical structures in small-sized gold thiolate clusters and the separate-ring structures in larger clusters is revealed. At N = 6-9, the double helical structures are predicted to be the global minima. The onset of double helical structures suggests a new folding way for flexible gold thiolate clusters. The simulated UV-vis spectra and XRD patterns for all low-lying clusters are ready to compare with future experiments.
authors.forename: Nan
authors.initials: N
authors.lastname: Shao
authors.forename: Yong
authors.initials: Y
authors.lastname: Pei
authors.forename: Yi
authors.initials: Y
authors.lastname: Gao
authors.forename: Xiao Cheng
authors.initials: XC
authors.lastname: Zeng
mesh_terms: D006046:Gold / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D014961:X-Ray Diffraction
chemical_list: D009942:Organometallic Compounds; D006046:Gold