Reproducibility of various properties of small carbon clusters using model potential functions

In this study, three model functions, developed recently for carbon species, were analyzed comparatively. All three functions are based on two-body and angle-dependent three-body interactions, and have been parametrized to reproduce various properties of graphite and diamond crystals. Limitations and capabilities of these functions in reproducing ground state configurations, binding energies and fundamental frequencies of small carbon clusters, Cn (with n < 6) were critically assessed. The study indicates that while one of the model functions fails to produce accurate properties for very small carbon clusters, the other two were found to give acceptable results.