Anisotropic and isotropic elasticity and thermal transport in monolayer C24 networks from machine-learning molecular dynamics

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-C 24 for both the quasi-hexagonal phase (qHP) and the quasi-tetragonal phase (qTP) C 24 monolayers, based on the neuroevolution potential (NEP) framework. Using this NEP-C 24 model, we systematically investigate the elastic and thermal transport properties. Compared with C 60 monolayers, both C 24 phases exhibit markedly enhanced stiffness, arising from the combination of reduced molecular size and an increased number density of inter-fullerene covalent bonds (approximately 14.1 bonds/ nm 2 for qHP C 24 versus 5.6 bonds/ nm 2 for qHP C 60 . The qTP C 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 C 24 monolayer leads to pronounced in-plane anisotropy. Homogeneous nonequilibrium molecular dynamics and spectral decomposition analyses reveal that low-frequency ( < 5 THz) acoustic phonons dominate heat transport, with directional variations in phonon group velocity and mean free path governing the anisotropic response in qHP C 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. • Accurate NEP model is developed for qHP and qTP C 24 monolayers. • qHP C 24 shows thermal transport anisotropy while qTP C 24 is isotropic. • C 24 networks outperform C 60 in stiffness and thermal conductivity. • Low-frequency acoustic phonons dominate heat conduction. • High bond density enables superior thermal transport in C 24 .