Columnar organization of stack-assembled trimesic acid on graphene
Bibliographic record
Abstract
The stack-assembly of trimesic acid molecules into a highly organized columnar structure and their adsorption on graphene has been investigated by a DFT-based ab initio calculation method. Trimesic acid (TMA, benzene-1,3,5-tricarboxylic acid) constitutes an interesting building block for intermolecular hydrogen-bonding architecture by creating a strong net dipole moment which favors a symmetric π-stacking of molecular wire. Both the single orientation (syn) and alternating orientation (anti) of two- and three-unit TMA configurations are optimized, and determine that anti or AB pattern TMA wire is energetically more favorable than the syn case. Meanwhile, a decreasing band gap during the formation of the molecular wire proves the presence of delocalized π-electrons over the entire stack-assembly. The adsorption energy for a columnar TMA stack on graphene was found to be roughly less than of a single TMA adsorbed on graphene. The relative contribution of hydrogen bonding to column packing energy showed to be comparative and reasonable, with the energy of a conventional hydrogen bond. The magnitude of the band gap opening appears strongly correlated with the breaking of the symmetry of π-states of graphene by the TMA columnar patterning on the surface. Our results suggest that a stack-assembled molecular could be used to tune and control the electronic properties of graphene.
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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".