Interaction of Water Molecule with Au(111) and Au(110) Surfaces under the Influence of an External Electric Field
Bibliographic record
Abstract
The interaction of water monomers with a gold surface is investigated using density functional theory (DFT) to develop a better understanding of the response of a water molecule to an imposed electric field at the surface. Two gold surface orientations, Au(111) and Au(110), are studied. Multiple unique stable adsorption positions of water molecules are identified for each surface orientation, and the results are validated against existing theoretical and experimental data. The values of the adsorption energies do not vary by more than 0.06 eV, which suggests that the potential energy surface of the water molecule interacting with the gold electrode is relatively smooth. The projected density of states and the difference charge density analyses reveal that the interaction mechanism between the water molecule and the gold electrode is a partial exchange of charge rather than a chemical bonding. A normal electric field of magnitude between ±5.0 × 10 9 V/m is applied and its effect on the geometry and orientation of the water molecule is analyzed. The change in the geometry of the water molecule in response to the applied electric field shows a strong nonlinearity and asymmetry with respect to the magnitude and direction of the applied field. The interaction between the water monomer and Au electrode with/without the electric field is explained in terms of the interplay of Au–O, Au–OH, and electrostatic interactions. There is a significant difference between the dielectric response of the water molecule on the Au(111) and Au(110) surface that is related to the strength of the adsorption energy of the water monomer to both surfaces.
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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".