Electronic structure of a<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi mathvariant="normal">Mn</mml:mi><mml:mn>12</mml:mn></mml:msub></mml:math>molecular magnet: Theory and experiment
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Bibliographic record
Abstract
We used site-selective and element-specific resonant inelastic x-ray scattering (RIXS) to study the electronic structure and the electron interaction effects in the molecular magnet $[{\mathrm{Mn}}_{12}{\mathrm{O}}_{12}{(\mathrm{C}{\mathrm{H}}_{3}\mathrm{C}\mathrm{O}\mathrm{O})}_{16}{({\mathrm{H}}_{2}\mathrm{O})}_{4}]∙2\mathrm{C}{\mathrm{H}}_{3}\mathrm{C}\mathrm{O}\mathrm{O}\mathrm{H}∙4{\mathrm{H}}_{2}\mathrm{O}$, and compared the experimental data with the results of local spin density approximation $+U$ electron structure calculations which include the on-site Coulomb interactions. We found a good agreement between theory and experiment for the Coulomb repulsion parameter $U=4\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$. In particular, the $p\text{\ensuremath{-}}d$ band separation of $1.8\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ has been found from the RIXS spectra, which is in accordance with the calculations. Similarly, the positions of the peaks in the XPS spectra agree with the calculated densities of $p$ and $d$ states. Using the results of the electronic structure calculations, we determined the intramolecular exchange parameters, and used them for diagonalization of the ${\mathrm{Mn}}_{12}$ spin Hamiltonian. The calculated exchanges gave the correct ground state with the total spin $S=10$.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.015 | 0.001 |
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 it