Structure and Properties of Small Aurocarbons: A Selective Study
Bibliographic record
Abstract
Gold clusters are versatile catalysts, and adding nonmetal dopants can allow tuning of their electronic properties via both shape and composition alteration. In the present work, mixed clusters of carbon and gold atoms are studied in terms of structure, stability, and the correlation between the shape and electronic properties by using a density functional theory approach. Four series of isomers (hydrocarbon analogues, carbon chains and cycles on gold surface, and carbon cores encapsulated by gold atoms) are investigated, exhibiting variation of the relative stability with the system size. Calculated vertical ionization energies, vertical electron affinities, and HOMO-LUMO energy gaps of the mixed clusters show a considerable change relative to the values for the pure gold clusters, the properties generally altering more strongly for the gold-encapsulated-carbon isomers. Also discussed are the structure, stability, and properties of larger clusters with a few such encapsulated-carbon units, with pronounced effects due to aggregation.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".