DFT study of pressure effects in molecular crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazatetracyclo-[5.5.0.0<sup>5,9</sup>0<sup>3,11</sup>]-dodecane
Bibliographic record
Abstract
Density functional theory was used to study the structural, electronic, and optical properties of crystalline 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazatetracyclo-[5.5.0.05,903,11]-dodecane (TEX) under hydrostatic pressure. The results indicate that there is a displacive transition in TEX under compression that has never been found in experiments. As the pressure increases, the band gap gradually decreases but presents an abnormal increase at 61 GPa, called the structural transition; moreover, the gap reduction is more pronounced in the low-pressure range compared with the high-pressure range. An analysis of density of states shows that the electronic delocalization in TEX is enhanced gradually under the influence of pressure. The peaks of the imaginary parts of the dielectric functions, energy-loss function, and reflectivity may come mainly from the electron transitions between the oxygen 2p and nitrogen 2p states. The electron energy-loss function presents a blue shift under compression. TEX has relatively higher optical activity at high pressure than at ambient conditions.
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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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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".