Theoretical study of the structure of silver clusters
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Bibliographic record
Abstract
Neutral silver cluster isomers Agn (n=2 to 12) were studied by Kohn–Sham density functional theory. There is a strong even-odd oscillation in cluster stability due to spin subshell closing. Nearest-neighbor interatomic distances do not evolve continuously from the diatomic (2.53 Å) to the bulk (2.89 Å). After adding an empirical correction to the calculated values, we estimate that they are always near 2.68 Å for 3⩽n⩽6, and near 2.74 Å for 7⩽n⩽12. We find several low-energy isomers at all cluster sizes larger than seven atoms with one exception: Ag10 has a D2d twinned pentagonal bipyramid isomer predicted to be 0.20 eV more stable than any other isomer. The ellipsoidal jellium model predicts rather well the shapes of stable silver clusters. Other models (extended Hückel, empirical potential) fail to reproduce the energy ordering of cluster isomers. The structural attributes of low-energy silver cluster isomers Agn (n⩾7) are, in decreasing order of importance: a high mean coordination; a shape that conforms to the ellipsoidal jellium model; and uniformity in atomic coordinations.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| 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 | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 it