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 Aum (m ≤ 5) and bimetallic PtAun (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 Aum clusters have delocalized highest occupied molecular orbitals (HOMOs), whereas all the PtAun clusters have more localized HOMOs on the Pt atom. The localized HOMO makes the PtAun clusters more regioselective toward electrophilic reactions than the Aum clusters. Adsorptions of N2 and O2 onto these metal clusters were further studied. In N2 adsorption, the metal clusters donate their electrons primarily to the σ* orbitals of N2 to form end‐on complexes preferably. In O2 adsorption, complicated π orbital interactions between the cluster and O2 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 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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| 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".