Multiterminal molecular wire systems: A self-consistent theory and computer simulations of charging and transport
Bibliographic record
Abstract
We present a self-consistent method for the evaluation of the electronic current flowing through a multiterminal molecular wire. The method is based on B\"uttiker-Landauer theory, which relates the current to one-electron scattering probabilities. The scattering problem is solved using a tight-binding form for Schr\"odinger's equation that incorporates a self-consistent evaluation of the electrostatic potential in the region of the molecular wire. We apply the method to a three-terminal molecular wire connected to metallic leads. The molecular wire is a $\ensuremath{\pi}$-conjugated carbon chain with thiol end groups, self-assembled on the cleaved edge of a multilayer of alternating thin metal and insulating films. The ends of the chain bond to two outer metal layers that act as source and drain, and the chain bridges a third (inner) metal layer that acts as a gate. We show that transistor action should occur in this device if on the surface of the metal gate there are adsorbed atoms that acquire charge as the gate voltage is increased, thereby enhancing the interaction between the gate and molecule and creating a strong potential barrier that hinders electron flow along the molecular wire. We find that electronic solitons play an important role in the response of this system to applied voltages.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.002 | 0.001 |
| 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".