Structural, Electronic, and Mechanical Properties of Inner Surface Modified Imogolite Nanotubes
Bibliographic record
Abstract
The electronic, structural and mechanical properties of the modified imogolites have been investigated using self consistent charge-density functional-tight binding method with “a posteriori” treatment of the dispersion interaction (SCC-DFTB-D). The zigzag (12,0) imogolite has been used as the initial structure for the calculations. The functionalization of the interior (12,0) imogolite nanotubes by organosilanes and by heat treatment leading to the dehydroxylation of the silanols were investigated. The reaction of the silanols with the trimethylmethoxysilanes is favored and the arrangement of the different substitutions that leads to the most symmetrical structures are preferred. The Young moduli and band gaps are slightly decreased. However, the dehydroxylation of the silanol groups in the inner surface of the imogolite leads to the increase of the Young moduli and a drastic decrease of the band gap of about 4.4 eV. It has been shown that the degree of the dehydroxylation can be controlled by heat treatment and tune the band gap, eventually, leading to a semiconductor material with well defined nanotube structure.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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 | 0.000 |
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; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
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".