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Unraveling structures of protection ligands on gold nanoparticle Au68(SH)32

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Science Advances  24 Apr 2015:
Vol. 1, no. 3, e1400211
DOI: 10.1126/sciadv.1400211
  • Fig. 1 Optimized structures of the four isomers Iso1 to Iso4 of Au68(SH)32.

    The Au and S atoms are in gold and red, respectively. The H atoms are not shown.

  • Fig. 2 Two orthogonal views of the 15 Au atoms in the core of the reported isomer from the SP-TEM experiment of Au68 and in the cores of Iso1 to Iso4.

    The Au atom in the center is in red.

  • Fig. 3 The fcc-like frameworks of Au68 in Iso1 to Iso4.

    The 15 Au atoms in the core are in gold, and the other Au atoms are in red.

  • Fig. 4 Optical absorption spectra of Au68(SH)32.

    Top row: The experimental (wine and olive) curves and the theoretical (black) curve plotted by taking the data from Ref. 20. Rows 2 to 5: Computed optical absorption spectra of Iso1 to Iso4. The red curve denotes the vibrational frequency analysis based on the individual vibrational intensities (red vertical lines). The blue curve denotes spectra from TD-DFT computation of the individual optical transitions. In all five rows, the locations of four prominent absorption peaks (a, b, c, and d), from either experiment or theory, are displayed.

  • Fig. 5 Simulated XRD curves of Iso1 to Iso4 and the experimental Au68(SH)32 cluster.
  • Fig. 6 Computed reaction pathway for the CO oxidation on Iso1 cluster.

    Here, the symbol * denotes adsorption of the corresponding molecules on Au atoms. Au, S, C, and O atoms are in gold, red, gray, and blue, respectively. H atoms are not shown.

  • Table 1 RMSD values as a measure of the deviation of the Au15 core and Au68 in Iso1 to Iso4 from the experimental structure.

    The unit is in angstrom.

    Iso1Iso2Iso3Iso4
    Au150.280.280.330.32
    Au680.700.710.690.69

Supplementary Materials

  • Supplementary material for this article is available at http://advances.sciencemag.org/cgi/content/full/1/3/e1400211/DC1

    Fig. S1. MO energy level diagram for Iso1, with the three peaks b, c, and d in Fig. 4 being assigned to various excitation modes.

    Fig. S2. MO energy level diagram for Iso2, with the three peaks b, c, and d in Fig. 4 being assigned to various excitation modes.

    Fig. S3. MO energy level diagram for Iso3, with the three peaks b, c, and d in Fig. 4 being assigned to various excitation modes.

    Fig. S4. MO energy level diagram for Iso4, with the three peaks b, c, and d in Fig. 4 being assigned to various excitation modes.

    Table S1. Bond CNA signatures for Iso1 to Iso4.

    Coordinate files

  • Supplementary Materials

    This PDF file includes:

    • Fig. S1. MO energy level diagram for Iso1, with the three peaks b, c, and d in Fig. 4 being assigned to various excitation modes.
    • Fig. S2. MO energy level diagram for Iso2, with the three peaks b, c, and d in Fig. 4 being assigned to various excitation modes.
    • Fig. S3. MO energy level diagram for Iso3, with the three peaks b, c, and d in Fig. 4 being assigned to various excitation modes.
    • Fig. S4. MO energy level diagram for Iso4, with the three peaks b, c, and d in Fig. 4 being assigned to various excitation modes.
    • Table S1. Bond CNA signatures for Iso1 to Iso4.
    • Coordinate files

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