Comprehensive DFT Study of Two-Dimensional Molybdenene and Molybdenum Carbide Phases
Bibliographic record
Abstract
Metallic characteristics of the recently synthesized two-dimensional Mo atoms (referred to as molybdenene) [ Sahu, T. K. Nat. Nanotechnol. 2023, 18, 1430–1438.] promise significant potential for applications in molecular sensing, electron imaging, and scanning probe microscopy. In this work, the structural stability and electronic and optical properties of potential phases of a two-dimensional (2D) molybdenene monolayer have been investigated by employing comprehensive density functional theory. While the phonon dispersion spectra of possible molybdenene structures reveal dynamic and phase instability in free-standing, perfectly flat molybdenene sheets, our results identify two phases of molybdenene monolayers with energetic and dynamic stabilities: a buckled hexagonal structure and a zigzag-shaped structure. Further analysis of the electronic and optical properties of these predicted monolayer materials reveals that all of them exhibit a metallic nature. Additionally, we investigated the possible formation of two-dimensional double-layer molybdenene and found two highly stable structures derived from the zigzag structure and three from the buckled hexagonal structure, all of which are more favorable than the corresponding parent monolayer structures. Finally, the synthesizability of two-dimensional MoC monolayers, which have recently attracted significant attention due to their promising catalytic applications, has also been investigated. Our findings suggest that the bottom-up design is theoretically possible based on molybdenene and T-carbon structure as reactants.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".