ArticleJournal of molecular modeling2025
Monolayer MoS
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
contextThis study systematically investigated the effects of single S-atom vacancy defects and composite defects (vacancy combined with doping) on the properties of MoS
methodsThe Materials-Studio CASTEP module was used to calculate density functional theory (DFT). A plane wave ultrasoft pseudopotential is used to optimize the crystal structure, and the generalized gradient approximation (GGA) in the form of Perdew-Burke-Ernzerhof (PBE) is used to characterize the exchange correlation energy. After the convergence test, the truncation energy and dot settings were finally selected to be 450 eV and 3 × 3 × 1, respectively, the convergence accuracy was set to 1.0e-5eV/atom, and the convergence criterion for the interatomic interaction force was 0.02 eV/Å. The parameters were all at or better than the accuracy settings. The vacuum layer between the layers was set to 18 Å to avoid interactions caused by the periodic calculation method.
Indexed as
Identifiers
39869236What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.