Electronic and Structural Properties of BC<sub>3</sub> Nanotubes with Defects
Bibliographic record
Abstract
Defects, which naturally occur in nanostructures such as nanotubes, have a profound effect on their structure and electronic properties, and it is important to include them in the computational studies involving these nanotubes. In this Article, density functional theory calculations are utilized to investigate the impact of topological Stone-Wales (SW) and vacancy defects on the structural and electronic properties of a zigzag BC 3 nanotube. It is demonstrated that the most stable state for a SW defect is the structure in which an axial C–C bond is rotated by 90°. For vacancies at carbon sites, two possible configurations are obtained that are both nonmagnetic, whereas vacancy at a boron site induces magnetization in the structure of nanotube. The reconstruction of the boron vacancy can produce different kinds of defect states in the band gap of a semiconducting BC 3 nanotube, which are studied using band structure and density of states diagrams.
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.
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) | 0.000 | 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, 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".