Exploring superconductivity in dynamically stable carbon–boron clathrates trapping molecular hydrogen
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Bibliographic record
Abstract
Abstract The recent discovery of type-VII boron–carbon clathrates with calculated superconducting transition temperatures approaching ∼100 K has sparked interest in exploring new conventional superconductors that may be stabilized at ambient pressure. The electronic structure of the clathrate is highly tunable based on the ability to substitute different metal atoms within the cages, which may also be large enough to host small molecules. Here we introduce molecular hydrogen (H 2 ) within the clathrate cages and investigate its impact on electron–phonon coupling interactions and the superconducting transition temperature ( T c ). Our approach involves combining molecular hydrogen with the new diamond-like covalent framework, resulting in a hydrogen-encapsulated clathrate, (H 2 )B 3 C 3 . A notable characteristic of (H 2 )B 3 C 3 is the dynamic behavior of the H 2 molecules, which exhibit nearly free rotations within the B–C cages, resulting in a dynamic structure that remains cubic on average. The static structure of (H 2 )B 3 C 3 (a snapshot in its dynamic trajectory) is calculated to be dynamically stable at ambient and low pressures. Topological analysis of the electron density reveals weak van der Waals interactions between molecular hydrogen and the B–C cages, marginally influencing the electronic structure of the material. The electron count and electronic structure calculations indicate that (H 2 )B 3 C 3 is a hole conductor, in which H 2 molecules donate a portion of their valence electron density to the metallic cage framework. Electron–phonon coupling calculation using the Migdal–Eliashberg theory predicts that (H 2 )B 3 C 3 possesses a T c of 46 K under ambient pressure. These results indicate potential for additional light-element substitutions within the type-VII clathrate framework and suggest the possibility of molecular hydrogen as a new approach to optimizing the electronic structures of this new class of superconducting materials.
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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 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| 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 it