Electronic structure of magnetic molecules<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">V</mml:mi></mml:mrow><mml:mrow><mml:mn>15</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>:</mml:mo></mml:math> LSDA+U calculations, x-ray emissions, and photoelectron spectra
Bibliographic record
Abstract
The electronic structure of magnetic molecules of the type ${\mathrm{V}}_{15}$ (isolated as a cluster compound ${\mathrm{K}}_{6}[{\mathrm{V}}_{15}{\mathrm{As}}_{6}{\mathrm{O}}_{42}({\mathrm{H}}_{2}\mathrm{O})]\ensuremath{\cdot}8{\mathrm{H}}_{2}\mathrm{O})$ has been studied using local spin density approximation (LSDA)+U band structure calculations, and by measurements of x-ray photoelectron (valence band, core levels) and x-ray fluorescence spectra (vanadium $K{\ensuremath{\beta}}_{5}$ and ${L}_{2,3},$ and oxygen $K\ensuremath{\alpha}).$ Experiments confirm that vanadium ions are tetravalent in ${\mathrm{V}}_{15},$ and their local atomic structure is close to that of ${\mathrm{CaV}}_{3}{\mathrm{O}}_{7}.$ Comparison of experimental data with the results of electronic structure calculations show that the LSDA+U method provides a description of the electronic structure of ${\mathrm{V}}_{15}$ which agrees well with experiments.
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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 | 0.002 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.002 |
| Meta-epidemiology (broad) | 0.001 | 0.002 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.002 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.002 | 0.002 |
| Insufficient payload (model declined to judge) | 0.728 | 0.003 |
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; both teacher heads agree on what is shown here.
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".