title: Structure of the thiolated Au130 cluster.
abstract: The structure of the recently discovered Au130-thiolate and -dithiolate clusters is explored in a combined experiment-theory approach. Rapid electron diffraction in scanning/transmission electron microscopy (STEM) enables atomic-resolution imaging of the gold core and the comparison with density functional theory (DFT)-optimized realistic structure models. The results are consistent with a 105-atom truncated-decahedral core protected by 25 short staple motifs, incorporating disulfide bridges linking the dithiolate ligands. The optimized structure also accounts, via time-dependent DFT (TD-DFT) simulation, for the distinctive optical absorption spectrum, and rationalizes the special stability underlying the selective formation of the Au130 cluster in high yield. The structure is distinct from, yet shares some features with, each of the known Au102 and Au144/Au146 systems.
authors.affiliation: Department of Physics and Astronomy and ‡Department of Chemistry, University of Texas at San Antonio , One UTSA Circle, San Antonio, Texas 78249, United States.
authors.forename: Alfredo
authors.initials: A
authors.lastname: Tlahuice-Flores
authors.forename: Ulises
authors.initials: U
authors.lastname: Santiago
authors.forename: Daniel
authors.initials: D
authors.lastname: Bahena
authors.forename: Ekaterina
authors.initials: E
authors.lastname: Vinogradova
authors.forename: Cecil V
authors.initials: CV
authors.lastname: Conroy
authors.forename: Tarushee
authors.initials: T
authors.lastname: Ahuja
authors.forename: Stephan B H
authors.initials: SB
authors.lastname: Bach
authors.forename: Arturo
authors.initials: A
authors.lastname: Ponce
authors.forename: Gangli
authors.initials: G
authors.lastname: Wang
authors.forename: Miguel
authors.initials: M
authors.lastname: José-Yacamán
authors.forename: Robert L
authors.initials: RL
authors.lastname: Whetten