Monte Carlo simulations of carbon-based structures based on an extended Brenner potential Original Research Article

Extended grand-canonical off-lattice Monte Carlo simulations of the (100) and (111) diamond surfaces have shown that the Brenner potential is extremely accurate in describing the structural properties of diamond surfaces. The Brenner potential, however, does not describe weak long-range interactions, such as the interplanar interactions in graphite. Here we suggest an extension of the Brenner potential beyond its cut-off radius of 2 Å of importance to describe the process of graphitization as well as (nested) fullerene-like carbon structures. Preliminary results for the graphitization at (111) surfaces are presented. For purch