Thermal transport in C20 fullerene-chained carbon nanobuds

Abstract

Carbon nanobuds, which are hybrid fullerene-nanotube structures, have previously shown glimpses of their potential in nanotechnology applications. By performing molecular dynamics simulations, a novel study of thermal conduction in a compact form of carbon nanobuds is presented. We demonstrate that nanobuds conduct thermal energy relatively well, within an order compared to nanotubes. Alike their close relatives—the carbon peapod, this essentially extends the dimensionality of thermal management applications. A rigorous calculation of the vibrational entropy and specific heat at the interfacial locations suggests that both functions are relatively identical in magnitude at fullerene-fullerene and fullerene-nanotube interfaces. Two common nanobud configurations are compared: while both are comparable in mechanical stability, a type 2 carbon nanobud (perfect fullerene, nanotube with vacancies) is less thermally conductive than a type 1 nanobud (perfect fullerene, perfect nanotube) due to more scattering of long-wavelength modes at the defect sites of the nanotube.