DFT-D studies on structural variation and absorption properties of crystalline benzotrifuroxan under high pressure
Bibliographic record
Abstract
The structural, electronic, and absorption properties of crystalline benzotrifuroxan (BTF) under hydrostatic compression of 0–150 GPa have been studied by using density functional theory with dispersion correction. The crystal structure of BTF was relaxed using three types of van der Waals 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 BTF. The a and c directions may be more sensitive to van der Waals interactions than the b direction. The structure is the stiffest in the b direction in the whole pressure range. At 107 GPa, BTF decomposes by the breaking of the N2−O2 and O1−N6 bonds. An analysis of the band gap and density of states indicates that BTF becomes more and more sensitive under compression. The absorption spectra show that BTF has relatively high optical activity with increasing pressure; moreover, the absorption region is broadened in the energy range of below 1.5 and above 16.5 eV, respectively. This work may provide useful information in understanding how BTF behaves under high pressure.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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".