A molecular dynamics study on the thermal conductivity of endohedrally functionalized single-walled carbon nanotubes with gold nanowires

The thermal conductivity of endohedrally functionalized single-walled carbon nanotubes (SWC-NTs) with gold nanowires (GNWs) is studied by using a series of molecular dynamics (MD) simulations. The effect of geometrical parameters, i.e. length and radius of pure SWCNTs/GNWs/SWCNTs filled with GNWs on the thermal conductivity are investigated. Also, the influence of various structures of GNWs such as pentagonal and multishell-GNWs on the thermal conductivity of the system is explored. The results indicate that as the length of the system rises, the thermal conductivity increases. It is also found that the thermal conductivity of GNWs is considerably lower than that of pure SWCNTs and GNWs@SWCNTs at a constant length of SWCNT or GNWs. For long pure SWCNTs, by increasing the radii of nanotubes, the thermal conductivity increases. Moreover, the thermal conductivity of the multishell-GNWs@SWCNTs is obtained higher than that of pentagonal configurations for the same lengths of SWCNTs. Through inserting the GNWs inside the SWCNTs, by maintaining the natural properties of NWs due to endohedral functionalization, the thermal conductivity is increased. This finding can be used as a benchmark for more efficient design of NEMS based on metallic NWs.