Simulation of crystal and electronic structures of octahedral molybdenum cluster complex compound Cs<sub>2</sub>[Mo<sub>6</sub>Cl<sub>14</sub>] using various DFT functionals
Bibliographic record
Abstract
The electronic and structural characteristics of the octahedral molybdenum cluster-based ternary compound, Cs2[Mo6Cl14], were investigated based on density functional theory (DFT) and subsequent comparisons with experimentally observed results. The geometry optimization and band structure calculations of Cs2[Mo6Cl14] were performed using three standard functionals: local density approximation, Perdew-Burke-Ernzerhof (PBE) as a generalized gradient approximation, and PBE revised for solid compounds (PBEsol). The validity of the calculated results was experimentally examined via X-ray powder diffraction, ultraviolet–visible (UV–vis) diffuse reflection, and X-ray photoemission spectra (XPS) measurements. PBEsol was found to show the best performance in terms of reproducing the experimentally refined lattice structure of the compound. The calculated band gap energy (Eg) was consistent with the value evaluated from the UV–vis measurement. Furthermore, the XPS valence spectrum of the compound was well reproduced by the calculated projected density of state weighted with the photoionization probabilities of Al Kα. Although the spectral shapes simulated using the three functionals were similar, PBEsol reproduced the energy levels of the electronic states of both [Mo6Cl14]2− and Cs+ ion with greater consistency. Therefore, it was concluded that PBEsol is the most appropriate functional for DFT calculations of the metal cluster-based lattice system.
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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 | 0.002 | 0.001 |
| Meta-epidemiology (narrow) | 0.002 | 0.001 |
| Meta-epidemiology (broad) | 0.003 | 0.002 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.002 | 0.002 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.002 | 0.002 |
| 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; both teacher heads agree on what is shown here.
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".