COORDINATION-DEPENDENT TIGHT-BINDING POTENTIALS FOR CARBON-BASED MATERIALS

We point out the important role of coordination-dependent terms in tig ht-binding potentials for carbon structures, as required by the strong changes in orbital hybridization, especially for low-coordination pha ses. We discuss the performances of two forms of potential on the basi s of the cohesion energy and molecular dynamics predictions, as compar ed with existing first-principles results.