PolyRingene: A novel 2D carbon allotrope explored via first-principles and machine learning interatomic potentials

RAF Alves and HX Rodrigues and JAS Laranjeira and FLL Mendonça and AMA Silva and JR Sambrano and LA Jr Ribeiro, FLATCHEM, 54, 100951 (2025).

DOI: 10.1016/j.flatc.2025.100951

We report the computational design and characterization of PolyRingene, a novel two-dimensional carbon allotrope with a lattice composed of 3-, 4-, 5-, 6-, 8-, and 10-membered rings. First-principles calculations confirm the energetic, dynamical, and thermal stability of this material through phonon dispersion and ab initio molecular dynamics simulations. Electronic structure analysis reveals a metallic character. Mechanical response under uniaxial strain shows anisotropy, with Young's modulus of 610 GPa along the x-direction and 560 GPa along the y-direction. Fracture occurs at 12% strain, accompanied by the formation of linear atomic carbon chains that bridge the ruptured regions. To enable large- scale simulations, we developed a machine learning interatomic potential (MLIP) trained on density functional theory data. The MLIP accurately reproduces phonon spectra and stress-strain responses, outperforming traditional empirical potentials and demonstrating excellent transferability.

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