Comparison of Hydrogen Adsorption on Diamond and Graphite Surfaces

By a classical molecular dynamics (CMD) simulation with a modified Brenner\u27s reactive empirical bond-order (REBO) potential, we found that graphite with zigzag (1010) and armchair (1120) edge states is destroyed more easily than other structures, i.e., graphite with the (0001) surface, and diamond with the (100), (111), (120), and (110) surfaces. Experimental results indicated that graphite is eroded under hydrogen atom injection with Ein = 0.3 eV, and that diamond is not eroded under the same conditions. Our simulation results are consistent with these experimental results. We also reveal the temperature and saturation dependence of the surface structure of carbon crystals