Structural, Electronic and Magnetic Properties of Bimetallic Sandwich BzVBzTMBz Clusters and Their Infinite Molecular Wires [BzVBzTM]∞
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Bibliographic record
Abstract
We systematically investigate the stability, electronic and magnetic properties of bimetallic benzene-ligand organic sandwich clusters, BzVBzTMBz (TM=Sc, Ti, Cr-Ni, Bz=C 6 H 6 ) and their one-dimensional infinite molecular wires, [BzVBzTM] , by employing spin-polarized density functional theory calculations. The BzVBzTMBz clusters adopt normal sandwich conformations with C 6V symmetry except TM=Co and Ni. Most BzVBzTMBz clusters are ferromagnetic with BzVBzTMBz (TM=Cr, Fe) having largest magnetic moment of 3 B . More interestingly, onedimensional [BzVBzTM] (TM=Cr-Fe) wires are found to be robust half metallic ferromagnets. Among which, [BzVBzTM] (TM=Cr, Mn) possess the magnetic moments as high as 5 and 4 B per unit cell, respectively. Furthermore, we find that the covalent TM-Bz interaction enhances the half-metallicity or metallicity in [BzTM 1 BzTM 2 ] as compared to the [CpTM 1 CpTM 2 ] (Cp= cyclopentyle) analogues which ionic TM-Cp interaction are dominant.
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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 | 0.000 | 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)
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