Bonding in Sodium Chloride Nanotubes: A New Analysis via Madelung Constants and Cohesive Energies
Bibliographic record
Abstract
In this paper, the bonding, relative stabilities, and local ionic charges occurring in sodium chloride nanotubes are discussed. A new methodology is introduced which employs a linear relationship between nanotube cohesive energies determined via density functional theory (DFT) and weighted-average Madelung constants (MC(wa)). The slope of the linear plots reveals ionic charges and gives insights into ionic and other contributions to the bonding. Comparisons between ionic and cohesive bonding energies indicate that, as the nanotubes become longer, ionic bonding provides the principal contribution to the increased stabilization. Furthermore, comparisons between the total cohesive and electrostatic energies are used to calculate the percent ionicities. The nanotubes discussed in this paper show that percent ionicity ranges from 47 to 58%. Increasing lengths and decreasing widths of the tubes favor higher ionic character. A linear relationship linking the average ionic coordination number and MC(wa) is also presented for the first time.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.002 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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".