First Principles Study of the Adsorption Structure of Ethylene on Ge(001) Surface
Bibliographic record
Abstract
The adsorption of ethylene on the Ge(001) surface is investigated by the first principles density-functional calculations. Our total energy calculations and reaction path investigations clarify the relative importance of various adsorption configurations at 0.5 and 1.0 monolayer adsorption coverage. The results are consistent with the experimental data in the literature in that both the di-σ and paired-end-bridge configurations are the favorable structures on Ge(001). In addition, our calculation results clarify that having di-σ-bound ethylene and end-bridge-bound ethylene next to each other is unfavorable. Such new results imply that although di-σ-bound ethylene and end-bridge-bound ethylene may coexist on Ge(001), phase separation will occur to form adsorbate domains. The electronic structures have also been studied, and the band structure calculations show that both the di-σ and end-bridge models at 0.5 monolayer are semiconducting with a small band gap of ∼0.4 eV, which is slightly larger than the band gap of the virgin Ge(001) p (2 × 2) surface. Increasing the coverage to 1.0 monolayer further widens the band gap in both cases. The results thus rule out the past postulation that ethylene adsorption may turn Ge(001) to metallic.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 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".