Raman scattering in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>60</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>48</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow><mml:mrow><mml:mn>12</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>aza-fullerene: First-principles study
Why this work is in the frame
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
Bibliographic record
Abstract
We carry out large-scale ab initio calculations of Raman scattering activities and Raman-active frequencies (RAF's) in ${\mathrm{C}}_{48}{\mathrm{N}}_{12}$ aza-fullerene. The results are compared with those of ${\mathrm{C}}_{60}.$ Twenty-nine nondegenerate polarized and 29 doubly degenerate unpolarized RAF's are predicted for ${\mathrm{C}}_{48}{\mathrm{N}}_{12}.$ The RAF of the strongest Raman signal in the low- and high-frequency regions and the lowest and highest RAF's for ${\mathrm{C}}_{48}{\mathrm{N}}_{12}$ are almost the same as those of ${\mathrm{C}}_{60}.$ The study of ${\mathrm{C}}_{60}$ reveals the importance of electron correlations and the choice of basis sets in the ab initio calculations. Our best calculated results for ${\mathrm{C}}_{60}$ with the B3LYP hybrid density functional theory are in excellent agreement with experiment and demonstrate the desirable efficiency and accuracy of this theory for obtaining quantitative information on the vibrational properties of these molecules.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.008 | 0.007 |
| Meta-epidemiology (narrow) | 0.005 | 0.010 |
| Meta-epidemiology (broad) | 0.002 | 0.008 |
| Bibliometrics | 0.002 | 0.005 |
| Science and technology studies | 0.006 | 0.008 |
| Scholarly communication | 0.007 | 0.006 |
| Open science | 0.011 | 0.010 |
| Research integrity | 0.010 | 0.009 |
| Insufficient payload (model declined to judge) | 0.959 | 0.013 |
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