The interaction of gold clusters with methanol molecules: <i>Ab initio</i> molecular dynamics of Aun+CH3OH and AunCH3OH
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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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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)
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Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
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