Nickel cluster functionalised carbon nanotube for CO molecule detection: a theoretical study
Bibliographic record
Abstract
Using spin-polarised density functional theory calculation single-walled carbon nanotube (SWCNT) whose sidewall is functionalised with nickel cluster is studied for its possible application in CO molecule sensing. We have chosen (6,0) SWCNT functionalised with Ni13 cluster as the model for nanotube-cluster system. Changes in the properties of nanotube-cluster system brought by the CO molecule are reported. The CO molecule binding is energetically more favourable to the nanotube-cluster system than the pristine nanotube. The electronic properties are investigated in terms of density of states and bandstructure calculations. Pristine carbon nanotubes are intrinsically non-magnetic but nanotubes functionalised with nickel cluster are observed to have a huge magnetic moment which reduced on adsorbing CO molecule. The change in magnetisation upon CO adsorption may be detected using a suitable magnetometer. This result suggests the possibility of using carbon nanotube-cluster system to detect CO molecules. Bader charge analysis shows that CO molecule withdraws electronic charge from the cluster atoms. Nature of chemical bonding is studied with crystal orbital Hamilton population (–COHP) analysis.
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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) | 0.000 | 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".