Computational insights into novel dicobalt polynitrogen: structure, stability, intermolecular interaction, and application
Bibliographic record
Abstract
Previous studies have suggested that polynitrogen species are significant as potential candidates for superior energetic material. In this paper, the polynitrogen species of Co 2 (N 5 ) 4 were reasonably designed and studied by the density functional theory (DFT), and five isomers of Co 2 (N 5 ) 4 were selected. These species were explored in detail, including structure, stability, intermolecular interaction, and application. The five isomers, each with its own special structure feature, were stable enough based on the analysis of bond energy, chemical hardness, and aromaticity. Furthermore, the intermolecular interactions suggested the presence of a covalent interaction in the Co–Co and N–N bonds, the electronic delocalization in cyclo-N 5 , and the ionic feature in the Co–N bond. In addition, all of the title species held high-energy content. Compared with the known high energy density materials of HB(N 5 ) 3 Be 2 (N 5 ) 3 BH, energetic material of nitromethane, and famous nitramine explosive HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane), Co 2 (N 5 ) 4 holds a stronger advantage. The five Co 2 (N 5 ) 4 species were located at 27.8–35.8 kcal/mol per N 2 unit, their energy densities were about 2.73 × 10 4 MJ/kg, and their mass densities were in the range of 2.60–2.74 g/cm 3 . Significantly, the 4-1 was the most stable, and its density was also the greatest among the five species. Thus, it has the most potential as a high energy density material.
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How this classification was reachedexpand
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 | 0.000 | 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) | 0.000 | 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 teacher head, 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".