An ab initio study on the transport characteristics of Si<sub>2</sub>C<sub>2</sub> clusters
Bibliographic record
Abstract
We have studied the transport properties of three different contact structures in Si2C2 clusters by using the first principles based on density functional theory (DFT) and non-equilibrium Green’s function (NEGF) in this paper. Both M1 and M2 show excellent transport properties and a weak negative differential resistance (NDR) phenomenon appears due to greater transferring charge between the central area and the electrodes. The intermediate barrier of M3 is very large, and the electrons are difficult to transmit. However, it also shows good conductivity after we add sulfur (S) atoms at both ends of the molecule. Through the molecular projected self-consistent Hamiltonian (MPSH) analysis, the molecular orbital is expanded with the addition of S atoms, thus showing good conductivity. With the addition of the bias, the conductance of Si2C2 clusters at the Fermi level is reduced due to the drift of the energy level. It is interesting to note that there is a high resonant transmission peak at −1.14 eV under 2 V bias of the M3 system, which shows a molecular switching behavior.
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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) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 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".