Unraveling the Atomic Structures of 10-Electron (10e) Thiolate-Protected Gold Nanoclusters: Three Au₃₂(SR)₂₂ Isomers, One Au₂₈(SR)₁₈, and One Au₃₃(SR)₂₃.

ABSTRACT: The atomic structures of 10-electron (10e) thiolate-protected gold nanoclusters have not received extensive attention both experimentally and theoretically. In this paper, five new atomic structures of 10e thiolate-protected gold nanoclusters, including three Au₃₂(SR)₂₂ isomers, one Au₂₈(SR)₁₈, and one Au₃₃(SR)₂₃, are theoretically predicted. Based on grand unified model (GUM), four Au₁₇ cores with different morphologies can be obtained via three different packing modes of five tetrahedral Au₄ units. Then, five complete structures of three Au₃₂(SR)₂₂ isomers, one Au₂₈(SR)₁₈, and one Au₃₃(SR)₂₃ isomers can be formed by adding the thiolate ligands to three Au₁₇ cores based on the interfacial interaction between thiolate ligands and gold core in known gold nanoclusters. Density functional theory calculations show that the relative energies of three newly predicted Au₃₂(SR)₂₂ isomers are quite close to two previously reported isomers. In addition, five new 10e gold nanoclusters have large highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps and all-positive harmonic vibration frequencies, indicating their high stabilities.

SUBMITTER: Liu P 

PROVIDER: S-EPMC8153794 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature