Decomposition Patterns of Three C20 Isomer Clusters: Tight‐binding Molecular Dynamics Simulation

Abstract

We investigated the decomposition pattern of three C20 carbon isomer clusters using molecular dynamics simulations combined with the empirical tight‐binding total energy calculation method. Here, the thermodynamic behaviors show up for 2 ps. Dynamic behavior is researched by considering the change in assembly energy, bond distance distribution, total energy, and potential energy as a function of temperature. The bonds start breaking around 3300, 4500, and 5100 K for cage, bowl, and ring isomers, respectively. Once a bond is broken, strain accumulates on the neighbors of that atom, and bond cleavage is further accelerated at the neighboring atoms. Based on the snapshots of decomposition, we suggest a C20 formation scenario from linear carbon clusters to ring, bowl, or cage isomers.