Comparative DFT-D studies on structural and absorption properties of crystalline 3,3′-dinitroamino-4,4′-azoxyfurazan, 3,3′-dinitro-4,4′-azoxyfurazan, and 3,4-bis(3-nitrofurazan-4-yl)furoxan under high pressures
Bibliographic record
Abstract
The structural, electronic, and absorption properties of crystalline 3,3′-dinitroamino-4,4′-azoxyfurazan (DNOAAF), 3,3′-dinitro-4,4′-azoxyfurazan (DNOAF), and 3,4-bis(3-nitrofurazan-4-yl)furoxan (BNTF) under hydrostatic compression of 0–190 GPa have been comparatively studied using density functional theory with dispersion corrections. Their crystal structures were relaxed using three types of vdW corrections such as the PBE-G06, PBE-TS, and PW91-OBS functionals at ambient conditions. The results indicate that PBE-G06 is the best functional for studying them. The compression ratios show that DNOAAF is stiffer than the other two at high pressures. An analysis of the band gaps and density of states indicates that they become more and more sensitive under compression. In the range of 0–120 GPa, BNTF is the most unstable. However, in the range of 120–190 GPa, DNOAF becomes the more unstable. The three crystals have higher optical activity at high pressures, and moreover, applied pressures change their optical adsorption activity order.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.005 | 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".