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Supporting information: Improved ReaxFF force field parameters for Au–S–C–H systems

Summary

This corpus entry registers the Supporting Information (SI) PDF for Bae & Aikens, J. Phys. Chem. A, DOI 10.1021/jp405992m, documenting improved ReaxFF parameters for Au–S–C–H chemistry in thiolate-protected gold nanocluster models. The SI is not a substitute for the primary article: it contains tables and figures comparing old versus nanoparticle-specific ReaxFF terms, bond lengths and angles for selected Au–thiolate clusters against PBE and earlier ReaxFF parameterizations, isomer energies, and potential energy surfaces for S–Au–S bending in model motifs. Scientific interpretation of why parameters were changed and what accuracy was achieved belongs to [[2013bae-j-phys-chem-jp405992m]] / [[2013bae-venue-jp405992m]].

Methods

Corpus role (SI-only)

This file is Supporting Information for Bae & Aikens, J. Phys. Chem. A, DOI 10.1021/jp405992m (papers/ReaxFF_others/Bae_Aikens_AuSCH_improved_JPCA_2013_SI.pdf). Scientific interpretation and primary MD validation protocols belong on [[2013bae-j-phys-chem-jp405992m]] / [[2013bae-venue-jp405992m]].

Force-field training (SI disclosure)

Parent FF / elements: ReaxFF Au–S–C–H parameters relative to the prior Järvi et al. set; the SI lists adjusted bond and angle terms (from Table 1S onward).

QM reference / training / optimization: Tables compare ReaxFF metrics to PBE references for Au\(_{25}\)(SCH\(_3\))\(_{18}\), Au\(_{38}\)(SCH\(_3\))\(_{24}\), Au\(_{144}\)(SCH\(_3\))\(_{60}\) (multi-hundred-atom thiolate clusters per table), isomer energies, and S–Au–S bending PES cuts (Figures 1S–3S); the parameter optimization / least-squares fit narrative is in the main article.

Reference data used: PBE cluster benchmarks and legacy vs NP-specific ReaxFF columns in the SI tables.

MD application

N/A — this SI PDF is tabular/figure supplementary material; it does not substitute the main text for production molecular dynamics settings (NVE/NVT/NPT labels, Δt in fs, ps/ns trajectory schedules, thermostat/barostat, PBC, temperature setpoints in K). Use [[2013bae-venue-jp405992m]] for LAMMPS NVE relaxation notes and related validation language.

Findings

Outcomes: The SI shows which ReaxFF terms change and how geometries, angles, and relative energies move toward PBE for the benchmark Au–thiolate clusters listed above.

Comparisons: Side-by-side PBE vs original vs NP-specific ReaxFF columns in Tables 1S+ and Figures 1S–3S.

Sensitivity / levers: Parameter shifts target S–Au–S staple bending and Au–S bonding stiffening discussed in the parent article.

Limitations: SI-only ingest—do not cite this path as the version-of-record scientific argument.

Corpus honesty: Mechanistic claims about reactivity or long MD trajectories must be taken from the main PDF, not the SI tables alone.

Limitations

SI-only ingest—always pair with the primary paper; frontmatter author line may not list all contributors present on the main article byline.

Reader notes (MAS / retrieval)

Treat as parameter appendix for Au–S ReaxFF; retrieve [[2013bae-j-phys-chem-jp405992m]] for scientific interpretation and citations to primary spectroscopic claims.

Keep Table 1S as the authoritative parameter diff list.

Relevance to group

Duplicate SI path useful for parameter tables when calibrating Au–S ReaxFF simulations in the knowledge base.

Citations and evidence anchors

  • Parent article DOI 10.1021/jp405992m — see [[2013bae-j-phys-chem-jp405992m]].
  • PDF: papers/ReaxFF_others/Bae_Aikens_AuSCH_improved_JPCA_2013_SI.pdf; extract: normalized/extracts/2013aikens-venue-si8_p1-2.txt.