Abstract:
The kinetic stability of octagraphene, i.e., a carbon atom monolayer in which the C–C bonds form octahedra and squares, has been studied by computer simulation. From the analysis of the molecular dynamics data and hypersurface of the potential energy of this metastable quasi-two-dimensional system, the main channel of its decomposition has been determined, the energy barrier height preventing the decomposition and the frequency factor in the Arrhenius formula for the decomposition rate have been found. It has been shown that the defects formed in octagraphene are not localized but induce avalanche-like damage of the whole structure. Therefore, despite a relatively low rate of defect formation, the lifetime of a macroscopic octagraphene sample at room temperature is insufficient for its practical use, although the mesoscopic samples can find their application.
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