First-Principles Study of Adsorption of Actinide Complexes on Borophene
Bibliographic record
Abstract
Two- and three-dimensional materials can be used for the sensitive detection of adsorbates through charge-transfer mechanisms. Recently, a two-dimensional borophene material was synthesized in two distinct phases: line-defected planar and buckled. Here, we determine whether borophene can act as a competitive radioactive material sensor by using first-principles calculations to simulate the adsorption of actinide (uranium─U, neptunium─Np, and plutonium─Pu) complexes. Specific ligands are used (OH –, NO 3 –, CO 3 2– ) to generate model actinide complexes representing realistic environmental conditions. Various adsorption configurations are studied for each phase, and the corresponding adsorption energies, charge transfer, and electronic properties are reported. The calculated results reveal the presence of strong interactions due to the formation of a chemical bond between borophene and the oxo ligand of the adsorbate. Periodic trends are established, which indicate the strong affinity to Pu complexes in comparison to Np and U and that complexes containing carbonate bind more strongly overall. We find that the buckled phase engages in stronger adsorption than the planar phase; thus, in comparison to other 2D materials (silicene and germanene) and planar borophene, buckled borophene is a highly suitable candidate as a sensor for actinide complexes.
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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) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| 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".