Quasi-One-Dimensional Free-Electron-Like States Selected by Intermolecular Hydrogen Bonds at the Glycine/Cu(100) Interface*
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Bibliographic record
Abstract
We carry out ab initio density functional theory calculations to study manipulation of electronic structures of self-assembled molecular nanostructures on metal surfaces by investigating the geometric and electronic properties of glycine molecules on Cu(100). It is shown that a glycine monolayer on Cu(100) forms a two-dimensional hydrogen-bonding network between the carboxyl and amino groups of glycine using a first principles atomistic calculation on the basis of a recently found structure. This network includes at least two hydrogen-bonding chains oriented roughly perpendicular to each other. Through molecule–metal electronic hybridization, these two chains selectively hybridized with the two isotropic degenerate Cu(100) surface states, leading to two anisotropic quasi-one-dimensional surface states. Electrons occupying these two states can near-freely move from a molecule to its adjacent molecules directly through the intermolecular hydrogen bonds, rather than mediated by the substrate. This results in the experimentally observed anisotropic free-electron-like behavior. Our results suggest that hydrogen-bonding chains are likely candidates for charge conductors.
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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 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 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 it