Pentacene Binds Strongly to Hydrogen-Terminated Silicon Surfaces Via Dispersion Interactions
Bibliographic record
Abstract
Understanding the interaction of organic molecules with clean and hydrogen-terminated silicon surfaces is important for the development of hybrid structures with interesting electronic properties. Previous theoretical work has predicted that pentacene, an important molecule for organic electronics, is bound to hydrogen-terminated silicon(100)-2×1 by less than 6.5 kcal/mol and has a barrier to diffusion on the surface of ∼0.23 kcal/mol. This low barrier to diffusion is apparently supported by scanning tunneling microscopy observations. By means of density-functional theory with newly developed dispersion-correcting potentials, we predict that pentacene is bound to H−Si(100)-2×1 terraces by 17.4 kcal/mol. This strong binding is supported by evaluations of dispersion using an exchange-hole dipole model. The low binding of pentacene predicted in the previous theoretical studies is likely the result of the neglect of the contributions of silicon in the evaluation of dispersion binding. Our calculations also predict that barriers to diffusion of pentacene on H−Si(100)-2×1 terraces are on the order of 2−3 kcal/mol, depending on the diffusion direction. These findings are fully consistent with the earlier scanning tunneling microscopy studies if the effects of inelastic tunneling are taken into account.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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".