Theoretical studies of Au<sub><i>m</i></sub> and PtAu<sub><i>n</i></sub> clusters and their N<sub>2</sub> and O<sub>2</sub> adsorption complexes
Bibliographic record
Abstract
Abstract Small homonuclear Au m ( m ≤ 5) and bimetallic PtAu n ( n ≤ 4) clusters were studied using density functional theory. Both homonuclear and bimetallic clusters tend to form compact two‐dimensional structures. All the low‐lying Au m clusters have delocalized highest occupied molecular orbitals (HOMOs), whereas all the PtAu n clusters have more localized HOMOs on the Pt atom. The localized HOMO makes the PtAu n clusters more regioselective toward electrophilic reactions than the Au m clusters. Adsorptions of N 2 and O 2 onto these metal clusters were further studied. In N 2 adsorption, the metal clusters donate their electrons primarily to the σ * orbitals of N 2 to form end‐on complexes preferably. In O 2 adsorption, complicated π orbital interactions between the cluster and O 2 dominate to form side‐on complexes with relatively larger binding energies. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
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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 | 0.002 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.003 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.001 |
| 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".