Covalent adsorption of functional groups on N-carbophenes
Why this work is in the frame
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Bibliographic record
Abstract
Abstract Starting from the planar molecule 1,3,5-trihydroxybenzene, Du et al. reported synthesizing one of a couple of possible 2D materials: graphenylene or 3-carbophene.[1] 3-carbophene is a member of a novel class of two-dimensional covalent organic framework, [N]-carbophenes (carbophenes). Using a high throughput method, we computed the formation energies and conduction properties of 3-, 4-, 5-, and 6-carbophenes with hydroxyl (OH), carbonyl (CO), nitro (NO2), amine (NH2), carboxyl (COOH) functional groups replacing hydrogen terminating agents. Five hundred and nine structures with randomly picked motifs, with functionalizations from a single functional group per cell to fully functionalized were studied. Our results demonstrate a negatively sloped linear relationship between the degree of functionalization and formation energy when the type of functional group and type of carbophene are held constant. The decrease in formation energy with functionalization makes Du’s synthesis of functionalized 3-carbophene more creditable. The type of carbophene, type of functional group, and the degree of functionalization all play a role in the band structure of the materials. For example, CO functional groups may lead to a mid- gap state pinned to the Fermi level, whereas the other functional groups studied keep the semiconducting nature of pristine carbophene. Thus, because carbonyl functional groups are often present in defected carbon systems, care should be taken to limit the amount of oxygen in carbophene devices where the band gap is important. Thus, this work strengthens the hypothesis of Junkermeier et al.’s hypothesis that Du et al. synthesized 3-carbophene and not graphenylene.[2]
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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 | 0.003 | 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 | 0.001 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.041 | 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