Mobile Surface Traps in CdSe Nanocrystals with Carboxylic Acid Ligands
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Bibliographic record
Abstract
We have performed ab initio calculations of electronic properties of the realistic Cd-rich CdSe nanocrystals with covalently bound carboxylic acid (X-type) ligands. Configurations both with and without surface traps can be prepared depending on the amount and geometry of the adsorbed ligands. We find that Cd and Se dangling bonds do not necessarily create surface traps, whereas traps originating from ligands can form near the top of the valence band. Some of the ligands are found to be mobile on the surface and this mobility is accompanied by a spectral diffusion of the associated trap energy levels. This provides the first atomistic example of the processes required to explain the emission wavelength and lifetime variations, and blinking of the nanocrystals.
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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 | 0.001 | 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) | 0.000 | 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 it