Theoretical study for the adsorption of CO on neutral and charged Pd<sub>13</sub> clusters
Bibliographic record
Abstract
Adsorption of carbon monoxide, CO, on the surface of magnetic Pd13, Pd13–, and Pd13+ clusters, showing magnetic moments of 8, 7, and 7 Bohr magnetons (μB), respectively, was studied by means of density functional methods, allowing partial inclusion of relativistic effects. The favorable adsorption modes are on top, bridge, and threefold, with the binding energy of CO with Pd13– increasing in this same order as 39.4, 48.0 and 50.2 kcal/mol. In addition, the experimental results for the [Pdn–CO]–, n = 4–12, anions show a decrease of the vibrational frequency of CO along this triad of modes, 1940, 1800, and 1680 cm−1, with respect to the free CO value, 2143 cm−1, which conforms to our estimated frequencies, 1956, 1784, and 1679 cm−1, for CO in the [Pd13–CO]– complex. Also, the threefold mode shows a significantly longer bond length for CO, 1.210 Å, with respect to the free case, 1.139 Å. Then the bond of CO is considerably weakened in the negatively charged [Pd13CO]– cluster when the adsorption occurs in a threefold site. These results are mainly accounted for by charge transfer effects from the Pd13 cluster to the CO molecule. Smaller CO activation was found in neutral Pd13–CO and in [Pd13–CO]+, where hollow adsorption yields bigger structural and electronic changes on CO than the respective bridge and on-top modes. Overall, CO adsorption notably quenches the magnetization of neutral and charged Pd13 particles.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".