Thermal Property of Fullerene Fibers: One‐Dimensional Material with Exceptional Thermal Performance

Abstract The recent groundbreaking achievement in the synthesis of large‐sized single crystal C₆₀ monolayer, which is covalently bonded in a plane using C₆₀ as building blocks. The asymmetric lattice structure endows it with anisotropic phonon modes and conductivity. If these C₆₀ are arranged in form of 1D fiber, the improved manipulation of phonon conduction along the fiber axis could be anticipated. Here, thermal properties of C₆₀‐fiber, including thermal transfer along the C₆₀‐fiber axis and across the interlayer interface are investigated using molecular dynamic simulations. Taking advantage of the distinctively hollow spherical structure of C₆₀ building blocks, the spherical structure deformation and encapsulation induced thermal reduction can be up to 56% and 80%, respectively. By applying external electronic fields in H₂O@C₆₀ model, its thermal conductivity decreases up to 60%, which realizes the contactless thermal regulation. ln particular, the thermal rectification phenomenon is discovered by inserting atoms/molecules in C₆₀ with a rational designed mass‐gradient, and its maximum thermal rectification factor is predicted to ≈45%. These investigations aim to achieve effective regulation of the thermal conductivity of C₆₀‐fibers. This work showcases the potential of C₆₀‐fiber in the realms of thermal management and thermal sensing, paving the way to C₆₀‐based functional materials.