Density-Functional Study of Structural and Electronic Properties of the ZrnAl±m Clusters
Bibliographic record
Abstract
The geometries, stabilities, and electronic properties of ZrnAl±m (n = 1 – 7 and m = 0, 1) clusters were investigated at the UB3LYP/LANL2DZ level. The variations of structural and electronic properties with the changes of n and m 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 ZrnAl clusters, the lowest-energy geometry is in favor of three-dimensional structure when n ≥ 3. The Zr3Al+, Zr4Al–, Zr5Al +, Zr6Al– and Zr7Alclusters 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 ZrnAl– clusters. The Zr2Al+ cluster is more inert to chemical reaction than others judged by the HOMO-LUMO gaps. NBO analysis was done to analysis the electronic properties.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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 source (direct Gemma or distilled Codex), 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".