Science Advances

Supplementary Materials

This PDF file includes:

  • fig. S1. Optical micrograph of a typical orange colored orthorhombic crystal of (TOA)3AuAg16(TBBT)12.
  • fig. S2. Definitions of distances and angles used in analyzing the bundling geometries (Fig. 4).
  • Detailed interpretation of the TDDFT optical absorption (Fig. 2C)
  • Comparison of x-ray–determined and theoretically optimized structures
  • Bader charge distribution
  • Analysis of the superatom peaks in the PDOS (Fig. 2A)
  • Analysis of ligand bundling
  • Single-crystal x-ray diffraction and analysis
  • Structural analysis of the (TOA)3AuAg16(TBBT)12
  • table S1. Contributions of different angular momentum components (s, p, d,…) to the superatom peaks in the calculated PDOS (Fig. 2A).
  • table S2. Geometrical parameters describing the cyclic trimer formed by the L3 bundled ligands (upper part of table) and the T-like L2 ligand dimers (lower part of table).
  • table S3. Sample and crystal data for(TOA)3AuAg16(TBBT)12.
  • table S4. Data collection and structure refinement for (TOA)3AuAg16(TBBT)12.
  • table S5. Atomic coordinates and equivalent isotropic atomic displacement parameters (Å2) for (TOA)3AuAg16(TBBT)12.
  • table S6. Bond lengths (Å) for (TOA)3AuAg16(TBBT)12.
  • table S7. Bond angles (°) for (TOA)3AuAg16(TBBT)12.
  • table S8. Anisotropic atomic displacement parameters (Å2) for (TOA)3AuAg16(TBBT)12.
  • table S9. Hydrogen atomic coordinates and isotropic atomic displacement parameters (Å2) for (TOA)3AuAg16(TBBT)12.

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