Density-Functional Study of Structural and Electronic Properties of the ZrnAl±m Clusters
Bibliographic record
Abstract
<p>The geometries, stabilities, and electronic properties of Zr<em><sub>n</sub></em>Al<sup>±<em>m</em></sup> (<em>n</em> = 1 – 7 and <em>m</em> = 0, 1) clusters were investigated at the UB3LYP/LANL2DZ level. The variations of structural and electronic properties with the changes of <em>n</em> and <em>m</em> were probed. Several possible multiplicities of each cluster were tested. The multiplicity of the most stable neutral clusters is 4 instead of 2. For all the three differently charged of Zr<em><sub>n</sub></em>Al clusters, the lowest-energy geometry is in favor of three-dimensional structure when <em>n</em> ≥ 3. The Zr<sub>3</sub>Al<sup>+</sup>, Zr<sub>4</sub>Al<sup>–</sup>, Zr<sub>5</sub>Al<sup> +</sup>, Zr<sub>6</sub>Al<sup>– </sup>and Zr<sub>7</sub>Alclusters are more stable than their corresponding differently charged species of the same size. Moreover, the odd-even oscillations are found in the fragmentation energy and the second-order difference of total energies for Zr<em><sub>n</sub></em>Al<sup>– </sup>clusters. The Zr<sub>2</sub>Al<sup>+ </sup>cluster is more inert to chemical reaction than others judged by the HOMO-LUMO gaps. NBO analysis was done to analysis the electronic properties.</p>
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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) | 0.001 | 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".