Optical properties of functionalized graphene
Bibliographic record
Abstract
We use ab initio calculations to investigate the geometry, band structures, and optical properties of hydrogen functionalized graphene, where hydrogen atoms are attached periodically to $A$-site carbon atoms to form $\sqrt{3}\ifmmode\times\else\texttimes\fi{}\sqrt{3}$, $2\ifmmode\times\else\texttimes\fi{}2$, $3\ifmmode\times\else\texttimes\fi{}3$, $4\ifmmode\times\else\texttimes\fi{}4$, and $5\ifmmode\times\else\texttimes\fi{}5$ supercells. The adsorbed hydrogen atoms distort the carbon atoms vertically, with almost no modification of the in-plane structures. The ground states show ferromagnetic order, with a total energy of a few tens meV lower than the nonmagnetic ground state. The hydrogen adsorption opens a gap that depends on the supercell size. Optical conductivities are calculated and show fine structures at the band edge. Taking into account the spin-orbit coupling, the nonzero off-diagonal components of the conductivity predict Kerr and Faraday effects without an external magnetic field.
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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 | 0.001 |
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".