Depressing thermal conductivity of fullerene by caging rare gas

• We have investigated the thermal conductivity of C60 and its derivatives caged with rare gas by using the nonequilibrium molecular dynamics method.
• We found that embedding C60 with different rare gas atoms has a significant impact on its thermal conductivity.
• A phenomenon was observed that the thermal conductivity of C60 can be depressed by adding rare gas in it.
• We build a one-dimensional C60 chain and find that its thermal conductivity can be influenced by embedding rare gas in each C60.

We have investigated the thermal conductivity of C60 and its derivatives caged with rare gas by using the nonequilibrium molecular dynamics method. It is reported that embedding C60 with different rare gas atoms has a significant impact on its thermal conductivity. We analyze the phenomenon through the phonon spectra of rare gas atom and the C–C bonds length of C60. When the number of atoms inside the C60 increases, the phonon spectra band width of rare gas expands and the length of C–C bonds becomes longer, which contributes to the depression of the thermal conductivity of C60. The method is applied to control the thermal conductivity of C60 chains, which maybe a kind of potential materials in thermal circuits. Our results also provide a controllable method for the thermal management in nanoscale materials.