Theoretical Investigation of 6-Mercaptopurine Isomers’ Adsorption on the Au(001) Surface: Revealing the Fate of Different Isomers
Bibliographic record
Abstract
Density functional theory (DFT) calculations were performed for the adsorption of different isomers of 6-mercaptopurine on the Au(001) surface. All of the configurations of four thione and two thiol isomers were considered. The results show that the thione isomers adsorbed more strongly on the Au(001) surface compared with the thiol ones. In all of the configurations, the calculated binding energy of ma-8 is the largest, in which the S atom of 6-mercaptopurine binds strongly with one Au atom on the monodentate sites and 6-mercaptopurine retains a flat geometry, predominantly with an approximately 30° orientation between the C–S bond and the Au–Au bond of the catalyst. Additionally, the 6-mercaptopurines in ma-2, mb-5, and mc-3 also bind more strongly onto the surface, which show relatively higher stability on the surfaces, indicating a high preference for adsorption. Charge density differences and TDOS analyses for the four configurations also show that the electronic charges are accumulated between Au and S atoms in the Au–S bonds, indicating occurrence of adsorption and chemical-bond formation.
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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".