Science Advances

Supplementary Materials

This PDF file includes:

  • Section S1. Synthesis and characterization of the precursor (compound 1)
  • Section S2. Additional nc-AFM images and simulated AFM images of 5triangulene
  • Section S3. dI/dV spectra and maps of 5triangulene synthesized on the Au(111) surface
  • Section S4. Theoretical calculation of electronic properties of 5triangulene
  • Scheme S1. The synthetic route of the precursor (compound 1).
  • Fig. S1. Experimental and simulated AFM images of 5triangulene.
  • Fig. S2. STS spectra collected over the 5triangulene molecule on the Au(111) surface.
  • Fig. S3. Constant current dI/dV maps of P1 to P4 with the corresponding STM images.
  • Fig. S4. Calculated energy diagram and spin density distribution of 5triangulene with different magnetic configurations.
  • Fig. S5. Wave function patterns and orbital densities of ψ4 ↑ ( ↓ ) to ψ7 ↑ ( ↓ ).
  • Fig. S6. Wave functions and charge densities of molecular orbitals in the singlet closed-shell, singlet open-shell, and quintuplet states.
  • Fig. S7. The calculated energy diagrams of a free 5triangulene via DFT, HSE06, and GW methods.
  • Fig. S8. Simulated dI/dV maps of 5triangulene taken at an energetic position of the P2 state contributed by different weights of orbitals ψ4↓ to ψ7↓.
  • Table S1. Total system energies of quintuplet (Q), triplet (T), singlet open-shell (SO), and singlet closed-shell (SC) states with respect to that of the SC state.
  • Table S2. The calculated energy gap of 3triangulene and 5triangulene.
  • Appendix S1. 1H-13C nuclear magnetic resonance spectra and mass spectra for all new compounds
  • References (3950)

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