A size-dependent structural evolution of ZnS nanoparticles
Bibliographic record
Abstract
Recently, ZnS quantum dots have attracted a lot of attention since they can be a suitable alternative for cadmium-based quantum dots, which are known to be highly carcinogenic for living systems. However, the structural stability of nanocrystalline ZnS seems to be a challenging issue since ZnS nanoparticles have the potential to undergo uncontrolled structural change at room temperature. Using the molecular dynamics technique, we have studied the structural evolution of 1 to 5 nm freestanding ZnS nanoparticles with zinc-blende and wurtzite crystal structures. Simulation results revealed that relaxed configurations of ZnS nanoparticles larger than 3 nm consist of three regions: a) a crystalline core, b) a distorted network of 4-coordinated atoms environing the crystalline core, and c) a surface structure made entirely of 3-coordinated atoms. Decreasing the size of ZnS nanoparticle to 2 nm will cause the crystalline core to disappear. Further reducing the size will cause all of the atoms to become 3-coordinated. Dipole moments of zinc-blende and wurtzite nanoparticles are in the same range when the nanoparticles are smaller than 3 nm. Increasing the size makes dipole moments converge to the bulk values. This makes zinc-blende and wurtzite nanoparticles less and more polar, respectively.
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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) | 0.000 | 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 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".