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Supporting Information: Boron Nitride Nucleation Mechanism during Chemical Vapour Deposition

This note registers the supporting information PDF for the J. Phys. Chem. C article on boron nitride nucleation during boron-oxide CVD (see canonical article page 2018mclean-j-phys-chem-boron-nitride). The SI excerpts in the corpus summarize supplementary figures on water and N2 formation pathways and multilayer BN/O structures from the ReaxFF MD simulations described in the main paper. The SI PDF is the file ingested at pdf_path; for scientific conclusions and discussion, treat 2018mclean-j-phys-chem-boron-nitride as the primary citation target.

Summary

The SI package accompanies McLean, Webber, and Page’s study of BN nucleation during boron-oxide chemical vapor deposition (DOI 10.1021/acs.jpcc.8b05785). Figures excerpted here illustrate H2O and N2 evolution in selected ReaxFF MD runs at 1100 °C and 1 atm and show example B–O chain motifs that suppress cage closure compared with ammonia-bearing chemistry. The supporting-information scope is explicitly figure-level: it extends the main-text ReaxFF survey of boron–oxygen gas-phase chemistry with time-series populations and proposed elementary sequences referenced by simulation labels (Simulations 1–7 in the captions).

Methods

This corpus entry ingests the Supporting Information PDF for McLean, Webber, and Page (J. Phys. Chem. C, DOI 10.1021/acs.jpcc.8b05785). Primary scientific narrative and full MD protocols belong on [[2018mclean-j-phys-chem-boron-nitride]].

1 — MD application (SI figure captions only). The SI captions excerpted locally describe ReaxFF gas-phase trajectories at 1100 °C and 1 atm tracking H₂O (Simulations 2–3, 0–10 ns) and N₂ (Simulations 4–7, 0–10 ns), plus a B₁₅O₁₅ chain snapshot from Simulation 1 within 0–5 ns. Ensemble / pressure context: captions reference isobaric (1 atm) MD staging at high temperature; exact NVT vs NPT labels, thermostat/barostat keywords, and LAMMPS input decks are not duplicated in this SI-only corpus slice—copy them from the main article + full SI. Engine / code, atom counts, PBC, timestep: N/A — beyond caption windows above; import from [[2018mclean-j-phys-chem-boron-nitride]] when reproducing runs.

2 — Force-field training. N/A — parameterization is inherited from the parent ReaxFF description in the main paper.

3 — Static QM. N/A — not the purpose of this SI file entry.

Findings

Outcomes: caption-level excerpts describe H₂O and N₂ evolution pathways (including OH abstraction from NH₂ and N–N formation routes) and show B–O chain motifs that hinder cage closure relative to ammonia-driven pathways in the parent study.

Comparisons: interpret only alongside [[2018mclean-j-phys-chem-boron-nitride]] so simulation numbering stays consistent.

Sensitivity: temperature (1100 °C) and simulation label (Simulations 1–7) organize the SI plots.

Limitations: this wiki page is not a substitute for the VOR article; bond-order cutoffs, thermostats, and feed compositions for each labeled run remain in the full SI.

Corpus honesty: treat pdf_path as non-primary supporting material per docs/corpus/NON_PRIMARY_ARTICLE_PAPER_SLUGS.md policy when applicable.

Limitations

This file is not a substitute for the full article PDF; scientific claims should be verified against the main text and complete SI. The extract contains only figure captions; bond-order cutoffs, thermostats, and initial boron–oxygen feed compositions for each labeled simulation appear in the full SI or main article, not in this short corpus snippet.

Relevance to group

Provides SI context for a ReaxFF-based BN CVD nucleation study aligned with reactive MD workflows in the group’s corpus.

Citations and evidence anchors

Reader notes (navigation)