Molecular Dynamic Simulation on Graphitization and Dehydrogenization of Hydrogenated Carbon Films in Vacuum

The thermal stability of hydrogenated carbon films with H fraction from zero to 51.5% is studied by carrying out a molecular dynamical simulation on the annealing process in vacuum. Our simulations show that both graphitization temperature and dehydrogenization temperature decrease with H fraction in the films, which is in good agreement with the available experimental data. The dehydrogenization temperature is found to be much higher than the graphitization temperature. It is indicated that graphitization is the dominant process causing the degeneration of hydrogenated carbon films.