Adsorption of Na and Hg on the Ice(Ih) Surface: A Density-Functional Study
Why this work is in the frame
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
Bibliographic record
Abstract
The adsorption of Na and Hg atoms on the ice(Ih) surface has been studied using first principles density-functional calculations. Apart from the stoichiometric surface, a defective surface, created by removing a hydrogen atom from the surface, is also investigated. The adsorption energy for both Na and Hg is low on the stoichiometric surface. The calculated adsorption energies of Hg are qualitatively similar with different theoretical approaches, e.g., a generalized-gradient approximation (GGA) functional, a hybrid functional, and MP2. However, for Na, the GGA calculations reveal a favorable adsorption process, whereas the more accurate B3LYP and MP2 calculations favor the desorption of Na on the stoichiometric ice surface. The adsorption of Hg on the defective surface is stronger (double) than that of the stoichiometric surface. Na adsorbs very strongly on the defect site by forming Na−O bonds. The structures and energetics of all possible adsorption sites of Na and Hg on both the stoichiometric and defective surfaces are analyzed and discussed.
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.
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) | 0.001 | 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