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Addressing the isomer cataloguing problem for nanopores in two-dimensional materials.

Ananth Govind Rajan1, Kevin S Silmore1, Jacob Swett2

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This study presents a new method to identify nanopore structures in 2D materials, solving the isomer cataloguing problem. This advance links molecular design to fabrication for advanced nanoporous materials.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Extended defects and nanopores significantly alter the electronic, magnetic, and membrane properties of two-dimensional (2D) materials.
  • The vast number of potential lattice isomers for nanopores complicates quantitative analysis and interpretation of experimental and simulation data.

Purpose of the Study:

  • To develop a systematic solution for cataloguing unique, most-probable nanopore isomers in 2D materials.
  • To establish a clear link between theoretical predictions and experimental observations of nanopore structures.
  • To accelerate the application of nanoporous 2D materials through improved molecular design and fabrication.

Main Methods:

  • Integration of electronic-structure calculations, kinetic Monte Carlo simulations, and chemical graph theory.
  • Development of an isomer cataloguing problem (ICP) solution for 2D lattice nanopores.
  • Validation against experimentally observed nanopore shapes in graphene.

Main Results:

  • A comprehensive catalogue of unique, most-probable 2D lattice nanopore isomers was generated.
  • Demonstrated remarkable agreement between predicted and experimentally observed nanopore structures in graphene.
  • Revealed a distinction between the thermodynamic and kinetic stability of nanopores.
  • Predicted the prevalence of triangular nanopores in hexagonal boron nitride, extending the method's applicability.

Conclusions:

  • The developed method effectively addresses the isomer cataloguing problem for 2D material nanopores.
  • The findings provide crucial links between computational simulations, experimental data, and material design.
  • This approach facilitates the advancement and application of nanoporous 2D materials.