A model potential function for carbon systems: clusters

In this investigation a new model potential energy function for carbon systems was developed. The function has a total of nine parameters and it is based on a two-body and an angle-dependent three-body interaction. The parameters for the function were evaluated from fits to various properties of C{sub 2}, graphite, and the diamond crystal. The potential function reproduces exactly the experimental values for the minimum point properties of C{sub 2}. Energy- and structure-related properties for bulk graphite and diamond were reproduced with less than 4% deviations. The function was employed to calculate stable structures of carbon clusters with varying shapes and sizes. For clusters of C{sub n} it was found that for small n linear clusters are energetically more stable. Calculated results are in a general agreement with the available data.