Cycloparaphenylene crystals: Packed carbon nanorings for energy absorption and thermal insulation
J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 168, 96-103 (2019).
Cycloparaphenylene (CPP) crystals comprising of molecular carbon nanorings are a unique class of carbon-based nanomaterials possessing inimitable properties. Based on molecular dynamics simulations and density functional theory calculations, the mechanical and thermal properties of CPP crystals are investigated in the present study. Our results show that CPP crystals possess an ultrahigh energy absorption capacity, an ultralow thermal conductivity and an ultralight weight simultaneously, which can be attributed to their intrinsically porous lattice structures and also the nanoscale dimension of their component nanoring cells. Such unique coexistence of high energy absorption and thermal insulation capacities in CPP crystals makes them more appealing in some extreme environment applications when compared to most existing engineering materials. Moreover, the energy absorption capacity and thermal conductivity of CPP crystals are also found to strongly depend on the cell size and packing mode of their component CPP molecules. The high tunability of the energy absorption capacity and thermal conductivity observed in CPP crystals raises the potential to design them for specific application requirements.
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