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

The recent groundbreaking achievement in the synthesis of large-sized single crystal C monolayer, which is covalently bonded in a plane using C as building blocks. The asymmetric lattice structure endows it with anisotropic phonon modes and conductivity. If these C 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-fiber, including thermal transfer along the C-fiber axis and across the interlayer interface are investigated using molecular dynamic simulations. Taking advantage of the distinctively hollow spherical structure of C 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 HO@C 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 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-fibers. This work showcases the potential of C-fiber in the realms of thermal management and thermal sensing, paving the way to C-based functional materials.