Interaction of Y, Y<sub>2</sub>, Mo, and Mo<sub>2</sub> with NH<sub>3</sub>. A Density Functional Study
Bibliographic record
Abstract
The interaction of Y, Y 2, Mo, and Mo 2 with NH 3 is studied to understand the influence of the electronic configuration of the transition metal atoms and clusters on their reactions with ammonia. The interactions are investigated with the all-electron linear combination of Gaussian-type orbitals Kohn−Sham density functional theory (LCGTO-KS-DFT). The binding energies and harmonic frequencies characterize the equilibrium geometries. The reaction products investigated are MNH 3, MNH, M 2 NH 3, M 2 NH, and M 2 (NH) 2 . The binding energy indicates that the reaction of Y and Y 2 is possible. For Y, the stable products are YNH 3 and YNH with binding energies of 24.6 and 32.6 kcal/mol, respectively. For Y 2, the stable products of the reaction are Y 2 NH 3, Y 2 NH, and Y 2 (NH) 2 (binding energies of 13.9, 55.5, and 110.2 kcal/mol, respectively). For Mo, the stable product is MoNH 3 with a binding energy of 8.5 kcal/mol. For MoNH, the binding energies indicate that the reactants (Mo + NH 3 ) are more stable than the products (MoNH + H 2 ) by 9.8 kcal/mol. For the Mo 2 [NH 3 ] complex, the binding energy is 17.9 kcal/mol, in good agreement with the experimental value of 14 kcal/mol previously reported. For Mo 2, there are no other stable products of the reaction because Mo 2 NH and Mo 2 (NH) 2 are less stable than the reactants (Mo 2 + NH 3 ) by 12.7 and 10.9 kcal/mol, respectively. The differences in the bonding are explained with molecular orbital pictures. For each metal, a relationship between the electronic configurations of the transition metals and the binding energies is reported.
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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) | 0.000 | 0.001 |
| 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 | 0.000 |
| 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".