C–C20 Carbyne–Carbinofullerene Chains

Resumo

The results of computer simulation of a new one-dimensional carbon structure representing chains composed of C₂₀ carbinofullerene fragments linked with carbon atoms are given. The bond energy values are determined. Their thermal stability is studied by the method of molecular dynamics. The tensile strength of these chains is also studied and compared to the tensile strength of C₂₀ carbinofullerene chains without intermediate carbon atoms. It is shown that the fusion of neighboring carbinofullerene moieties is a preferred channel for thermal decomposition and the separation of terminal carbinofullerene moieties from the chain is a preferable channel for deformational decay. The ultimate strains of the chains and the temperature dependences of their lifetime until the time of decay are determined. The values of activation energies and frequency factors of the Arrhenius law are determined for the decay process.