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• W3081777949 endingPage "4907" @default.
• W3081777949 startingPage "4902" @default.
• W3081777949 abstract "We report an experimental and theoretical investigation of the electronic and optical properties of a series of icosahedral Au13 nanoclusters, protected using different halogen ligands (Cl, Br, and I), as well as 1,2-bis(diphenylphosphino)ethane (dppe) ligands. All three clusters are comprised of the same Au13 kernel with two halogens coordinated to the poles of the icosahedral cluster along with five dppe ligands. UV-vis absorption spectra indicate a systematic red shift from Cl to Br to I, as well as a sudden enhancement of the second excitonic peak for the I-coordinated cluster. Density functional theory (DFT) calculations suggest that all clusters possess a wide HOMO-LUMO energy gap of ∼1.79 eV and are used to assign the first two excitonic bands. Frontier orbital analyses reveal several HOMO → LUMO transitions involving halogen-to-metal charge transfers. For the I-coordinated cluster, more complicated I-to-metal charge transfers give rise to different excitation features observed experimentally. The current findings show that halogen ligands play important roles in the electronic structures of gold clusters and can be utilized to tune the optical properties of the clusters." @default.
• W3081777949 created "2020-09-08" @default.
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• W3081777949 date "2020-01-01" @default.
• W3081777949 modified "2023-10-11" @default.
• W3081777949 title "Halogen effects on the electronic and optical properties of Au₁₃ nanoclusters" @default.
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• W3081777949 doi "https://doi.org/10.1039/d0na00662a" @default.
• W3081777949 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36132903" @default.
• W3081777949 hasPublicationYear "2020" @default.
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