English

Anisotropic and isotropic elasticity and thermal transport in monolayer C$_{24}$ networks from machine-learning molecular dynamics

Materials Science 2026-02-12 v1

Abstract

Two-dimensional fullerene networks have recently attracted increasing interest due to their diverse bonding topologies and mechanically robust architectures. In this work, we develop an accurate machine-learned potential NEP-C24_{24} for both the quasi-hexagonal phase (qHP) and the quasi-tetragonal phase (qTP) C24_{24} monolayers, based on the neuroevolution potential (NEP) framework. Using this NEP-C24_{24} model, we systematically investigate the elastic and thermal transport properties. Compared with C60_{60} monolayers, both C24_{24} phases exhibit markedly enhanced stiffness, arising from the combination of reduced molecular size and increased density of covalent bonds. The qTP C24_{24} monolayer shows nearly isotropic elastic properties and thermal conductivities along its two principal axes owing to its four-fold symmetry, whereas the chain-like, misaligned bonding topology of the qHP C24_{24} monolayer leads to pronounced in-plane anisotropy. Homogeneous nonequilibrium molecular dynamics and spectral decomposition analyses reveal that low-frequency (<5<5 THz) acoustic phonons dominate heat transport, with directional variations in phonon group velocity and mean free path governing the anisotropic response in qHP C24_{24}. Real-space heat flow visualizations further show that, in these fullerene networks, phonon transport is dominated by strong inter-fullerene covalent bonds rather than weak van der Waals interactions. These findings establish a direct link between intermolecular bonding topology and phonon-mediated heat transport, providing guidance for the rational design of fullerene-based two-dimensional materials with tunable mechanical and thermal properties.

Keywords

Cite

@article{arxiv.2512.00362,
  title  = {Anisotropic and isotropic elasticity and thermal transport in monolayer C$_{24}$ networks from machine-learning molecular dynamics},
  author = {Qing Li and Haikuan Dong and Penghua Ying and Zheyong Fan},
  journal= {arXiv preprint arXiv:2512.00362},
  year   = {2026}
}

Comments

12 pages, 9 figures