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Supporting information: Au anion clusters (BIOGRF structures for Gomzi metal-cluster study)

Evidence and attribution

Authority of statements

Prose sections below (Summary, Methods, Findings, etc.) are curated summaries of the publication identified by doi, title, and pdf_path in the front matter above. They are not new primary claims by this wiki.

For definitive numerical values, reaction schemes, and interpretations, use the peer-reviewed article (and optional records under normalized/papers/ when present)—not this page alone.

Summary

This PDF is supporting information to V. Gomzi’s Journal of Computational and Theoretical Nanoscience article on metal cluster formation with ReaxFF (see companion wiki page paper:201215-33-29-tex-output-2-ctn03-2041). The extract on file consists largely of BIOGRF 200 records listing coordinates, connectivity, and energies (kcal) for small gold species, including an [Au]⁻ anion example and successive Au\(_N\) cluster segments—i.e., machine-readable structures backing tabulated SI rather than standalone narrative science.

Methods

4 — Supporting information (non-article narrative)

This pdf_path is supporting information for V. Gomzi’s JCTN metal-cluster ReaxFF article (201215-33-29-tex-output-2-ctn03-2041; DOI 10.1166/jctn.2012.2041). The indexed text in normalized/extracts/2011si-vgomzi-metalclust-venue-paper_p1-2.txt is dominated by machine-readable BIOGRF 200 records: HETATM coordinates, CONECT connectivity, and a labeled ENERGY in kcal (UNIT ENERGY kcal), including an [Au]⁻ example and successive Au\(_N\) segments (extract).

1 — MD application (atomistic dynamics)

This SI PDF does not define a standalone molecular dynamics protocol; it is a structure/energy listing companion to the primary article.

  • Engine / code: N/A — molecular dynamics engine/package is not identified in this SI file; see paper:201215-33-29-tex-output-2-ctn03-2041.
  • System size & composition: Au cluster segments appear as BIOGRF entries with explicit atoms/coordinates in the extract; N/A — the SI does not restate a single consolidated simulation supercell stoichiometry for dynamical runs.
  • Boundaries / periodicity: N/A — PBC vs free-cluster boundary choices are not stated in the SI listing (see primary article pdf_path).
  • Ensemble: N/A — NVT/NPT/NVE labels are not stated in the SI listing.
  • Timestep: N/A — fs-scale timestep is not stated in the SI listing.
  • Duration / stages: N/A — production run timing in ps/ns is not stated in the SI listing.
  • Thermostat: N/A — thermostat method/damping is not stated in the SI listing.
  • Barostat: N/A — NPT barostat usage is not stated (and NVT is not documented here either).
  • Temperature: N/A — temperature control is not stated in the SI listing.
  • Pressure / stress: N/A — pressure control is not stated in the SI listing.
  • Electric field: N/A — electric field bias is not stated in the SI listing.
  • Replica / enhanced sampling: N/A — metadynamics/umbrella/replica exchange are not stated in the SI listing.

2 — Force-field training

N/A — parameter fitting details are not contained in this SI structural dump.

3 — Static QM / DFT-only

N/A — not applicable as a standalone QM study PDF.

Findings

Corpus / KB honesty (primary): This SI file does not present independent scientific conclusions in prose form; it archives structures and printed total energies for Au cluster segments. Any statements about accuracy vs DFT/experiment, convergence criteria, and the ReaxFF growth protocol should be taken from paper:201215-33-29-tex-output-2-ctn03-2041 and its pdf_path.

Comparisons / mechanisms / sensitivity: N/A — not asserted here beyond numeric entries in the BIOGRF listings visible in the extract.

Limitations: Treat this slug as provenance for SI tables/structures, not as a substitute for the primary paper’s Methods/Findings.

Limitations

  • SI-only corpus artifact; read the main JCTN paper for motivation, protocols, and comparisons to DFT/experiment.

Relevance to group

Provenance record for ReaxFF metal-cluster SI tied to the Gomzi JCTN study; keep linked to the primary article slug for retrieval.

Citations and evidence anchors

  • Parent article (same work): 10.1166/jctn.2012.2041 — see wiki/papers/201215-33-29-tex-output-2-ctn03-2041.md
  • Extract pointer: normalized/extracts/2011si-vgomzi-metalclust-venue-paper_p1-2.txt