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Stabilizing atomically thin metallenes is challenging. Smooth lateral interfaces with graphene, especially using transition metals, enhance stability and offer a path toward realizing their unique properties.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Metallenes are 2D, nonlayered materials with unique properties but difficult stabilization due to isotropic metallic bonding.
  • Lateral interfaces of metallenes are crucial for their stabilization within 2D template materials.
  • Understanding these interfaces is key to overcoming synthesis and application challenges.

Purpose of the Study:

  • To investigate the properties of lateral interfaces between graphene and 45 different metallenes.
  • To analyze interface stability, electronic structure, and defect formation using computational methods.
  • To assess the role of interface geometry and material composition in stability.

Main Methods:

  • Density-functional theory (DFT) for microscopic property analysis.
  • Universal machine-learning interatomic potentials (MLIPs) for broad trend identification and interface optimization.
  • Analysis of energetic stability, electronic structure, defect formation, and structural deformation.

Main Results:

  • Geometrically smooth interfaces exhibit the highest energetic stability and resistance to lattice mismatch, defects, and lateral strain.
  • Transition metal metallenes form the most stable interfaces with graphene.
  • Machine-learning interatomic potentials provide accurate modeling of graphene-metallene interfaces.

Conclusions:

  • Interface geometry and material choice (especially transition metals) are critical for stable graphene-metallene systems.
  • Computational methods, including MLIPs, are effective tools for studying these interfaces.
  • This work guides future metallene synthesis and application development by understanding interface properties.