The detailed structures of most of ligand-stabilized metal nanoclusters (NCs) remain unknown due to the absence of crystal structure data for them. In such a situation, quantum-chemical modeling is of particular interest. We compared the performance of different theoretical methods of geometry optimization and absorption spectra calculation for silver-thiolate complexes. We showed that the absorption spectra calculated with the ADC(2) method were consistent with the spectra obtained with CC2 method. Three DFT functionals (B3LYP, CAM-B3LYP, and M06-2X) failed to reproduce the CC2 absorption spectra of the silver-thiolate complexes.

Original languageEnglish
Article numbere25995
Pages (from-to)1-8
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume119
Issue number20
Early online date11 Jun 2019
DOIs
StatePublished - 15 Oct 2019

    Research areas

  • ADC(2), CAM-B3LYP, CC2, M062X, TDDFT, silver nanoclusters, silver-thiolate complexes, APPROXIMATION, TRANSFER EXCITED-STATES, OPTICAL-PROPERTIES, NANOCLUSTERS, NANOPARTICLES, SHAPE, CLUSTERS, FLUORESCENCE, EXCITATION-SPECTRA, DENSITY-FUNCTIONAL THEORY

    Scopus subject areas

  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

ID: 42853349