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 C 60 monolayer, which is covalently bonded in a plane using C 60 as building blocks. The asymmetric lattice structure endows it with anisotropic phonon modes and conductivity. If these C 60 are arranged in form of 1D fiber, the improved manipulation of phonon conduction along the fiber axis could be anticipated. Here, thermal properties of C 60 ‐fiber, including thermal transfer along the C 60 ‐fiber axis and across the interlayer interface are investigated using molecular dynamic simulations. Taking advantage of the distinctively hollow spherical structure of C 60 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 H 2 O@C 60 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 C 60 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 C 60 ‐fibers. This work showcases the potential of C 60 ‐fiber in the realms of thermal management and thermal sensing, paving the way to C 60 ‐based functional materials.