Induced Super-halogen Behavior of Metal Moieties in Halogen-Doped Clusters: Li<i><sub>n</sub></i>I<sup>(-)</sup> and Al<i><sub>n</sub></i>I<sup>(-)</sup>, <i>n</i> = 13, 1, 2, 3
Bibliographic record
Abstract
A comparative density functional theory (DFT) study of a series of neutral and negative-ionic lithium and aluminum clusters doped with iodine atom is presented. The I atom is found to preserve the same position at Li13 with and without the negative charge and Li13 to vary its shape from prolate to oblate with changing spin state of Li13I. Both the Mulliken and natural charges are considered, the natural-charge separation between the metal and halogen moieties being generally much larger (except for Al13I-). In LinI-, the additional electron is strongly localized on the metal moiety starting from n = 1, even though the electron affinity of Lin is much smaller than that of I. Such a super-halogen behavior of Lin is induced by highly electronegative iodine making the two components charged in LinI and leading to a charge-dipole interaction with the additional electron. In AlnI-, similar factors result in Aln being more negative than I already for n = 3, even though the electron affinity of I is higher, the effect escalating for n = 13.
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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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.002 |
| 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, 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".