Mechanism of the enhanced conductance of a molecular junction under tensile stress
Bibliographic record
Abstract
Despite its fundamental importance for nanophysics and chemistry and potential device applications, the relationship between atomic structure and electronic transport in molecular nanostructures is not well understood. Thus the experimentally observed increase of the conductance of some molecular nanojunctions when they are stretched continues to be counterintuitive and controversial. Here we explore this phenomenon in propanedithiolate molecules bridging gold electrodes by means of ab initio computations and semiempirical modeling. We show that in this system it is due to changes in Au-S-C bond angles and strains in the gold electrodes, rather than to the previously proposed mechanisms of Au-S bond stretching and an associated energy shift of the highest occupied molecular orbital and/or Au atomic chain formation. Our findings indicate that conductance enhancement in response to the application of tensile stress should be a generic property of molecular junctions in which the molecule is thiol-bonded in a similar way to gold electrodes.
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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".