Dynamic Behavior of C60 Fullerene in Carbon Nanopeapods: Tight‐Binding Molecular Dynamics Simulation

Abstract

We have studied the fragmentation of C60 fullerenes in a single wall carbon nanotube using the molecular dynamic simulations combined with the empirical‐tight‐binding total‐energy‐calculation method. We show the chemical binding structure of carbon nanopeapod (CNP) comprised of single‐wall carbon nanotube (SWNT) and C60 fullerene molecule and the geometrical spatial positioning structure of C60 inside in the SWNT as a function of dynamic time for 2 ps at each temperature of 4000, 5000, and 6000 K. Therefore, using the snapshots, it could be shown that one is consistent with a previous study that the passage of thermal conductivity in the CNP is mainly transmitted through C60 rather than CNT, and the other is to carefully suggest that the scenario in which C60@SWNT forms a double‐walled carbon nanotube is followed by the destruction of C60 after the combination of C60 and SWNT is made in the early stages.