Retention of Bond Direction in Surface Reaction: A Comparative Study of Variously Aligned <i>p</i>-Dihalobenzenes on Cu(110)
Bibliographic record
Abstract
Previous studies indicated that the reagent bond direction of a bond being broken in surface reaction dominated the subsequent product recoil direction. Here we test this in an STM study of the electron-induced bond breaking for three clearly different alignments of each of two dihalobenzene reactions on Cu(110). A strong correlation was observed between the physisorbed adsorbate bond direction and the subsequent recoil direction of the chemisorbed halogen-atom product. The correlation was also evident in the theoretical modeling for the case of variously aligned diiodobenzene. The theory employed the impulsive two-state (I2S) approach to compute the reaction dynamics following electron attachment. This showed that the correlation between the prior bond direction and the subsequent product angular distribution was due to the directionality of the antibonding repulsion responsible for extending the molecule’s carbon–halogen bond, en route to reaction. Retention of bond direction in reaction dominated the effect of differing roughness of the surface along markedly different crystal axes.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| 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) | 0.000 | 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 teacher head, 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".