The interaction of gold clusters with methanol molecules: <i>Ab initio</i> molecular dynamics of Aun+CH3OH and AunCH3OH
Bibliographic record
Abstract
Structural, dynamical, and electronic properties of adducts obtained by adsorbing one methanol molecule onto charged and neutral gold clusters, Aun+–CH3OH and Aun–CH3OH, are investigated using Car–Parrinello ab initio molecular dynamics as a function of the cluster size n. The absorption process occurs by the formation of a Au⋆–O coordination bond to one particular gold atom Au⋆ without altering the structure of the underlying cluster. This chemical bond is much stronger for the charged metal clusters Aun+ than for the neutral analogs Aun. In the charged case, the C–O stretching vibration of the interacting methanol molecule is found to increase discontinuously as the underlying cluster structure changes from two-dimensional to three-dimensional. The weaker C–O bond in the neutral species however has “insufficient strength” to be sensitive to changes in coordination number and cluster structure. This leads to a constant C–O stretching frequency as the size of the cluster increases, including the regime where the Aun cluster changes from planar to three-dimensional.
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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 | 0.000 |
| 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 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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".