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.

Thermal transport in fullerene-based molecular junctions: molecular dynamics simulations

“…Furthermore, these studies typically focused on bulk thermal conductivity rather than the measure of thermal conductance, reflecting the consideration of fullerenes as a carbon-based nanomaterial. In the above mentioned systems, reported thermal conductivity for C 60 were in the 0.1-0.4 W/ (m K) range [49,50,[52][53][54].…”

“…Going back to table 2, we comment that other experimental and computational studies on the thermal transport properties of fullerenes have explored a variety of configurations, rather than the metal-molecule-metal junction considered in our study. The wide variety of studied systems include fullerenes in solution [39,49], crystalline fullerenes [50], fullerenes with molecules confined within them [51], and fullerenes manufactured into materials [52,53]. Furthermore, these studies typically focused on bulk thermal conductivity rather than the measure of thermal conductance, reflecting the consideration of fullerenes as a carbon-based nanomaterial.…”