LAUSR

Abstract In this work the thermal conductivity λ of warped nanographene (C80H30) was investigated through the Equilibrium Molecular Dynamics (EMD) simulations using the Green-Kubo’s equation. Based on the proposed methodology, the C80H30 thermal conductivity was simulated for directions x, y and z, and for different temperatures. The obtained average thermal conductivity value, 233 W·m−1·K−1 were compared with the simulated thermal conductivity of graphene and carbon nanotube reported in the literature. The distorted molecular structure of C80H30 is responsible for its good thermal conductivity in all directions. It has been found that the C80H30 has a greater number of acoustic modes in the range from 0 to 15 THz, when compared with graphene, which must be related to a high thermal conductivity.