Site-Specific Bonding Analysis of Pt- and Pd-doped Au25(SR)18 Nanoclusters Using EXAFS Simulations
Bibliographic record
Abstract
Thiolate-protected Au nanoclusters such as Au25(SR)18 are receiving increasing attention for their unique structural and electronic properties, especially when modified via single-atom doping. In this study, we employed extended X-ray absorption fine structure (EXAFS) simulations to investigate the effects of substituting the central Au atom with Pd and Pt in Au25(SR)18, generating Au24Pd(SR)18 and Au24Pt(SR)18 nanoclusters. Site-specific EXAFS spectra for the central, surface, and staple atomic sites as well as the averaged overall spectrum based on these key sites were analyzed to assess changes in coordination environments and bonding characteristics. Our findings reveal that while the doped central atoms exhibit bulk-like bonding, the surface Au atoms show the most pronounced structural changes, significantly influencing the overall EXAFS features. In contrast, the staple sites are less affected by single-atom doping and retain the original molecule-like properties. These results highlight the sensitivity of EXAFS in single-atom doping investigations of metal nanoclusters and the importance of site-specific analysis for their potential applications, such as in designing single-atom alloy nanocluster catalysts.
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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 | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.001 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".