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 machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.004 | 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 source (direct Gemma or distilled Codex), 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".