THE ADSORPTION OF [Au(HS)2] ON KAOLINITE SURFACES: QUANTUM CHEMISTRY CALCULATIONS
Bibliographic record
Abstract
Electronic structure and energies of the system of [Au(HS)2] – adsorbed on an atomic cluster of kaolinite were calculated using the self-consistent-field discrete-variation (SCF–X–DV) method. A hexagonal ring of SiO4 tetrahedra with three Al octahedra, including 38 atoms, was used to model the flake of kaolinite. Calculations were performed on all possible systems with [Au(HS)2]– adsorbed at different sites. The energy calculations show that the systems with lower total energy are those in which [Au(HS)2]– is adsorbed on edge surfaces; adsorption of [Au(HS)2] – at the edges is thus more stable than adsorption on the basal plane. The bond-order calculations suggest that significant shifts in atomic charge and the overlapping of electron clouds between Au+ of the [Au(HS)2] – and the surface ions of kaolinite would take place in the systems with [Au(HS)2] – adsorbed on the edges, especially at the site near Al octahedra. The interaction between [Au(HS)2] – ion and kaolinite is expected to be strong. This kind of adsorption can be regarded as the formation of a surface complex.
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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 | 0.001 | 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".