Science Advances

Supplementary Materials

This PDF file includes:

  • Supplementary Text
  • fig. S1. Mechanisms of chemical enhancement on an MNP via an LSPR.
  • fig. S2. Adsorbate vibrational spectra.
  • fig. S3. Structural parameters versus reaction coordinate.
  • fig. S4. Metal cluster and embedding potential.
  • fig. S5. Reaction energy curve using a smaller basis set.
  • fig. S6. Singlet-triplet energy as a function of embedded metal cluster CAS size.
  • fig. S7. Additional CASSCF natural orbitals.
  • fig. S8. N2 charge versus reaction coordinate.
  • fig. S9. Comparison of the ground-state energy curves predicted by SA-CASSCF and SS-CASSCF.
  • fig. S10. Additional SA-CASSCF(12e,12o) electron difference density plots.
  • table S1. GTO basis sets.
  • table S2. Benchmark values for the gas-phase N2 dissociation energy (eV) with respect to the method and basis set used.
  • table S3. Dependence of reaction energies on basis set.
  • table S4. Ground-state CAS natural orbital occupations.
  • table S5. Dependence of reaction energies on CAS size.
  • Legends for movies S1 to S3
  • Legend for data file S1
  • References (73–76)

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Other Supplementary Material for this manuscript includes the following:

  • movie S1 (.mp4 format). DFT + D3 CI-NEB–predicted structures along pathway a (physical adsorption).
  • movie S2 (.mp4 format). DFT + D3 CI-NEB–predicted structures along pathway b (reorientation).
  • movie S3 (.mp4 format). DFT + D3 CI-NEB–predicted structures along pathway c (dissociation).
  • data file S1. Atomic structure files.

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