ArticleNature materials2019
Addressing the isomer cataloguing problem for nanopores in two-dimensional materials.
Article in Nature materials, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
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- Machine Learning in Membrane Design: From Property Prediction to AI-Guided Optimization.Nano letters · 2024Review
- Design, synthesis, and application of some two-dimensional materials.Chemical science · 2023Review
- Impacts of Random Atomic Defects on Critical Buckling Stress of Graphene under Different Boundary Conditions.Nanomaterials (Basel, Switzerland) · 2023Article
- Long-Term Evolution of Vacancies in Large-Area Graphene.ACS omega · 2022Article
- Multifunctional graphene heterogeneous nanochannel with voltage-tunable ion selectivity.Nature communications · 2022Article
- Chemical vapor deposition of 2D materials: A review of modeling, simulation, and machine learning studies.iScience · 2022Review
- Nanopores in Atomically Thin 2D Nanosheets Limit Aqueous Single-Stranded DNA Transport.Physical review letters · 2021Article
- Bottom-up synthesis of graphene films hosting atom-thick molecular-sieving apertures.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
- Millisecond lattice gasification for high-density COScience advances · 2021Article
- Metal-Halide Perovskite Design for Next-Generation Memories: First-Principles Screening and Experimental Verification.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2020Article
- Building and exploring libraries of atomic defects in graphene: Scanning transmission electron and scanning tunneling microscopy study.Science advances · 2019Article
- Dependence of the fluorination intercalation of graphene toward high-quality fluorinated graphene formation.Chemical science · 2019Article
- On-Surface Synthesis of a Nonplanar Porous Nanographene.Journal of the American Chemical Society · 2019Article
- From GROMACS to LAMMPS: GRO2LAM : A converter for molecular dynamics software.Journal of molecular modeling · 2019Article
- Realistic cataloguing of nanopores.Nature materials · 2019Article
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7 authors.
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No grant is acknowledged in the PubMed record.
Abstract
The presence of extended defects or nanopores in two-dimensional (2D) materials can change the electronic, magnetic and barrier membrane properties of the materials. However, the large number of possible lattice isomers of nanopores makes their quantitative study a seemingly intractable problem, confounding the interpretation of experimental and simulated data. Here we formulate a solution to this isomer cataloguing problem (ICP), combining electronic-structure calculations, kinetic Monte Carlo simulations, and chemical graph theory, to generate a catalogue of unique, most-probable isomers of 2D lattice nanopores. The results demonstrate remarkable agreement with precise nanopore shapes observed experimentally in graphene and show that the thermodynamic stability of a nanopore is distinct from its kinetic stability. Triangular nanopores prevalent in hexagonal boron nitride are also predicted, extending this approach to other 2D lattices. The proposed method should accelerate the application of nanoporous 2D materials by establishing specific links between experiment and theory/simulations, and by providing a much-needed connection between molecular design and fabrication.
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