MonteCarlo Simulations of Carbon-based Structures Based on Extended Brenner Potential

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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 at surfaces, supporting the recent predictions of new meta-stable reconstructions of diamond(111) very close in energy to the (2 X 1) (pi-bonded) chain reconstruction but with surface atoms in three-fold graphite-like bonding. The Brenner potential, however, cannot describe weak long-range interactions, such as the interplanar interactions in graphite. Here we suggest an extension of the Brenner potential beyond its cut-o radius of 2 A 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

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Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2001 International Conference on Computational Nanoscience and Nanotechnology
Published: March 19, 2001
Pages: 180 - 180
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 0-9708275-3-9