A computational investigation of copper-doped germanium and germanium clusters by the density-functional theory
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Bibliographic record
Abstract
The geometries, stabilities, and electronic properties of Ge(n) and CuGe(n) (n = 2-13) clusters have been systematically investigated by using density-functional approach. According to optimized CuGe(n) geometries, growth patterns of Cu-capped Ge(n) or Cu-substituted Ge(n+1) clusters for the small- or middle-sized CuGe(n) clusters as well as growth patterns of Cu-concaved Ge(n) or Ge-capped CuGe(n-1) clusters for the large-sized CuGe(n) clusters are apparently dominant. The average atomic binding energies and fragmentation energies are calculated and discussed; particularly, the relative stabilities of CuGe10 and Ge10 are the strongest among all different sized CuGe(n) and Ge(n) clusters, respectively. These findings are in good agreement with the available experimental results on CoGe10- and Ge10 clusters. Consequently, unlike some transition metal (TM)Si12, the hexagonal prism CuGe12 is only low-lying structure; however, the basket-like structure is located as the lowest-energy structure. Different from some TM-doped silicon clusters, charge always transfers from copper to germanium atoms in all different sized clusters. Furthermore, the calculated highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) gaps are obviously decreased when Cu is doped into the Ge(n) clusters, together with the decrease of HOMO-LUMO gaps, as the size of clusters increases. Additionally, the contribution of the doped Cu atom to bond properties and polarizabilities of the Ge(n) clusters is also discussed.
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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)
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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