The structural and electronic split: Boron vs aluminum hydrides
Bibliographic record
Abstract
We systematically investigated the structural evolution of boron (B) and aluminum (Al) hydrides using various DFT and ab initio methods, aiming to reveal the similarities and differences in their geometric and electronic structures. While B hydrides have been extensively studied both experimentally and theoretically, less is known about its group 13 heavier congener, Al. Extensive global minimum searches of the B2Hx (Al2Hx) and B3Hy (Al3Hy) hydrides (x = [0–6], y = [0–9]) were performed to identify the most stable geometric structures for each stoichiometry. In most of the series, B and Al hydrides exhibit qualitatively different structures, except for the most saturated X2H5 and X2H6 stoichiometries. Chemical bonding analyses employing adaptive natural density partitioning and electron localization function methods identified notable differences between B and Al hydrides in most of the compositions. B hydrides predominantly possess two-center (2c) and three-center (3c) bonding elements, suggesting a relatively balanced electron distribution. On the contrary, Al hydrides tend to retain unpaired electrons or lone pairs on Al atoms, forming a large number of closely lying isomers with various combinations of 1c, 2c, 3c, and 4c bonding elements. Thermodynamic stability analyses revealed that all studied clusters demonstrated stability toward various H/H2 dissociation pathways, with Al hydrides being less stable than B counterparts.
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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 | 0.001 | 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".