Evolution of the structural and bonding properties of aluminum-lithium clusters
Bibliographic record
Abstract
We report a detailed study of the electronic structure, energies, and the nature of bonding in various $\mathrm{Al}\text{\ensuremath{-}}\mathrm{Li}$ clusters: ${\mathrm{Al}}_{n}{\mathrm{Li}}_{n}(n=1--11)$, ${\mathrm{Al}}_{2}^{\ensuremath{-}}$, ${\mathrm{Al}}_{2}^{2\ensuremath{-}}$, ${\mathrm{Al}}_{2}\mathrm{Li}$, ${\mathrm{Al}}_{2}{\mathrm{Li}}^{\ensuremath{-}}$, and ${\mathrm{Al}}_{6}{\mathrm{Li}}_{8}$. We use the standard Born-Oppenheimer molecular dynamics within the framework of density-functional theory. The growth structure in these clusters is found to occur in two broad categories: the first (for $n=2--4$) has the structure of a bent rhombus, and the second $(n=7--9,11)$ has the structure of a pentagonal ring. A substantial charge transfer between the atoms is observed in nearly all the clusters with the exception of ${\mathrm{Al}}_{2}{\mathrm{Li}}_{2}$. In this cluster, a hybridization of the $2s$ orbital of $\mathrm{Li}$ with the $3p$ orbital of $\mathrm{Al}$ is observed. In clusters with more than six $\mathrm{Al}$ atoms, the eigenvalue spectrum is divided into two main groups: at the lower end of the energy spectrum, jelliumlike orbitals are observed, while at the higher end, localized bonds are seen. The localized bond formation appears to result from the interaction between $p$ electrons on each of the $\mathrm{Al}$ atoms. We also have found a tetravalent structure for $\mathrm{Al}$ atoms within the $\mathrm{Al}\text{\ensuremath{-}}\mathrm{Li}$ cluster arising due to a charge transfer from the $\mathrm{Li}$ atoms to the $\mathrm{Al}$ atoms.
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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 | 0.000 | 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 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".