Site-Specific Electronic Properties of [Ag25(SR)18]- Nanoclusters by X-Ray Spectroscopy
Bibliographic record
Abstract
We present the site-specific electronic properties of Ag25(SR)18 and Au25(SR)18 using X-ray spectroscopy experiments and quantum simulations. To overcome the final state effect observed in X-ray photoelectron spectroscopy (XPS), a unique method was developed to reliably analyze the charge transfer behavior of the NCs. Density functional theory calculations were combined with XPS to provide more insight into the electronic properties of the NCs. The differences in the XPS valence bands of these two NCs were further compared and interpreted using the relativistic effect. The first derivative of the X-ray absorption near-edge structure (XANES) spectrum was further used as a tool to sensitively probe the bonding properties of Ag25(SR)18. By combining the experimental XANES data and their site-specific quantum simulations, the large impact of the staple motif on the bonding properties of the NC was demonstrated. These findings highlight the unique electronic properties of each atomic site in Ag25(SR)18; the effective X-ray analysis techniques developed here can offer new opportunities for the site-specific study of other NCs.
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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 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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".