Probing Thermal Conductivity of Fullerene C-60 Hosting a Single Water Molecule
Y Gao and BX Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 20466-20473 (2015).
Encapsulation of a single water molecule inside the fullerene C-60 can yield a significant change on its fundamental properties. Through comprehensive reverse nonequilibrium molecular dynamics (RNEMD) simulations, we investigate the thermal conductivity of endohedral C-60 fullerene containing a single water molecule. The encapsulated single water molecule enhances the thermal phonon propagation resistance of the fullerene C-60 due to its interaction with carbon atoms and brings down the thermal conductivity of the fullerene C-60. 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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