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

We have studied the fragmentation of C 60 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 C 60 fullerene molecule and the geometrical spatial positioning structure of C 60 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 C 60 rather than CNT, and the other is to carefully suggest that the scenario in which C 60 @SWNT forms a double‐walled carbon nanotube is followed by the destruction of C 60 after the combination of C 60 and SWNT is made in the early stages.