Self-Assemblies of Isomeric Copper Iodide Trimers with Geometry-Dependent Photophysical Properties
Bibliographic record
Abstract
Zero-dimensional (0D) metal halides have attracted great research interest for the past few years due to their fascinating photophysical properties and extraordinary structural diversity. However, controlled synthesis of these metal halides in a rational way remains a big challenge, and the basic relationship between their crystal structures and photophysical properties is still not well understood. In this work, two new 0D self-assemblies of isomeric copper iodide trimers with the same formula of (BTMA) 3 Cu 3 I 6 (BTMA = benzyltrimethylammonium) but different crystal structures were synthesized. Interestingly, we found that the photophysical properties of these copper iodide isomers depend strongly on the geometries of their copper iodide trimers, i.e., one isomer with boat-shaped [Cu 3 I 6 ] 3– trimers ( T1 ) exhibits yellow emission centered at 606 nm at room temperature, while the other isomer with crown-shaped [Cu 3 I 6 ] 3– trimers ( T2 ) shows orange emission centered at 639 nm. Density functional theory (DFT) calculations revealed that both the organic cations and inorganic copper iodide trimers participate in the luminescence process of these copper iodide isomers, and a through-space charge transfer (TSCT) between the spatially separated organic ligands and inorganic [Cu 3 I 6 ] 3– trimers would occur during the optical emission/absorption, which is quite different from the luminescence mechanism proposed for the previously reported 0D ionic copper halides.
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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) | 0.001 | 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 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".