van der Waals corrected DFT study of high coverage benzene adsorptions on Si(100) surface and STM simulations
Bibliographic record
Abstract
In this work we provide a density functional theory (DFT) study of high coverage metastable benzene adsorption on a Si(100) surface. We examine intra- and inter-dimer interactions, phase ordering and in-dimer-row directional stability. From comparison of transition barriers (nudged elastic band calculations) and energetic stability between the single adsorptions and their high coverage cases we conclude that molecular interactions at high coverage neither influence the relative stability of metastable adsorption nor their reaction barrier. We investigate inter-dimer adsorption of benzene on the C-type defect and discuss its relevance to high coverage. It is found that the high coverage inter-dimer (ID) adsorption has increased stability, similar to C-defect adsorption, while the other mixed cases of ID are less likely to occur. All of the presented calculations are performed in an extended framework with newly implemented Grimme corrections to account for van der Waals interactions (DFT-D), which are benchmarked against standard DFT results. Additionally we present a scanning tunneling microscopy study for the high coverage adsorptions together with its structural analysis, through which we aid high coverage STM identification.
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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 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".