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

Z Li and Y Chen and ZH Li and Y Zhang and N Wei and YH Cheng and JH Zhao, SMALL, 20, 2307671 (2024).

DOI: 10.1002/smll.202307671

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 approximate 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.

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