Bonding and magnetism in nanosized graphene molecules: Singlet states of zigzag edged hexangulenes C6m2H6m(m=2,3,…,10)
Bibliographic record
Abstract
A novel molecular phenomenon is predicted on the basis of trends identified in an ab initio density functional theory study of the electronic and geometric structure of the hexagonal shaped zigzag edged graphene hydrocarbon molecules C(6m(2) )H(6m)(m=2,...,10). Electrons in the interior organize to form a graphene core that grows with edge size m. Electrons in the highest occupied molecular orbital levels, localized primarily on the perimeter carbons, polarize the interior atoms with a intensity that decays rapidly with distance from the perimeter. Three distinctive bond length patterns emerge: (i) a central graphene core that grows with size m; (ii) shape-similar transverse and radial bond length patterns on interior rows close to the edges; and (iii) quinoidal bonds radiating from each apex that link adjacent edges. Concomitant with these changes are: (i) a monotonic decrease in atomic charge from center to perimeter and (ii) relegation of spin in diradical states to the outer atomic rows of the bipartite lattice.
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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".