Abstract
Encapsulation of a single water molecule inside the fullerene C60 can yield a significant change on its fundamental properties. Through comprehensive reverse nonequilibrium molecular dynamics (RNEMD) simulations, we investigate the thermal conductivity of endohedral C60 fullerene containing a single water molecule. The encapsulated single water molecule enhances the thermal phonon propagation resistance of the fullerene C60 due to its interaction with carbon atoms and brings down the thermal conductivity of the fullerene C60. Further simulations indicate that the thermal conductivity will depend on the external electrical field due to the polarity of the encapsulated water molecule. A larger electrical intensity will lead to a smaller thermal conductivity. A hierarchical model is proposed to quantitatively understand thermal behavior of the single endohedral fullerene and its enabled single-chain structures and shows good agreement with simulations.
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