The Effect of π-Coupling on the Electronic Properties of 1,4-Dithiol Benzene Stacking
Bibliographic record
Abstract
We have studied the influence of π-coupling on electronic and structural properties of self-assembled 1,4-dithiol benzene (HSC₆H₄SH) molecule with the first principle DFT-KS method. The isolated molecule shows well defined electronic properties, which drastically change once the molecule is packed into a dense 1-D molecular wire. The HOMO-LUMO gap for a dimer decreases by 1.2 eV when intermolecular distance changes from 6.9 to 3.3 Å, while it sharply decreases by 2.2 eV for a wire containing seven (7) molecular units. It is found that intermolecular distances between molecular units, as well as the number of molecules in the molecular wire are the two main correlated factors that influence the magnitude of the changes. In fact, the two parameters that influence the electronic structure properties of the wires are clearly related to magnitude of π-electron interaction in the vicinity of the HOMO-LUMO gap region.
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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".