Science Advances

Supplementary Materials

This PDF file includes:

  • Section S1. gr-Ru(0001) structure and growth
  • Section S2. TCNQ on clean Ru(0001)
  • Section S3. Reduced TCNQ structure
  • Section S4. TCNQ-CH2CN in gas phase
  • Section S5. TCNQ-CH2CN/gr-Ru(0001) adsorption configuration
  • Section S6. Reaction pathway
  • Section S7. Negative differential conductance
  • Section S8. TCNQ and TCNQ-CH2CN molecular orbitals
  • Section S9. Molecular orbitals occupancy and Kondo effect
  • Section S10. Single-molecule manipulation and reaction reversibility
  • Fig. S1. gr-Ru(0001) moiré pattern.
  • Fig. S2. TCNQ on Ru(0001).
  • Fig. S3. Gas phase calculations.
  • Fig. S4. Transition states for the reaction.
  • Fig. S5. Negative differential conductance and charge distribution.
  • Fig. S6. Molecular orbitals in gas phase.
  • Fig. S7. pDOS and molecular orbitals of TCNQ-CH2CN deposited on gr-Ru(0001).
  • Fig. S8. Magnetic properties of the TCNQ-CH2CN molecule.
  • Fig. S9. Magnetic properties of the TCNQ molecule.
  • Fig. S10. Single-molecule manipulation and reaction reversibility.
  • Table S1. TCNQ-CH2CN binding energies in the gas phase calculations.
  • References (4158)

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