Structural properties of 3-dimensional carbon clusters

Structural properties of 3d carbon clusters were calculated employing recently developed model potential energy functions for carbon. Primarily, spherical shell structures were included in the present investigation. Configurations corresponding to local energy minima were calculated for various shells of an icosahedron containing different number of C atoms. For C₆₀, the two low-lying isomers, the buckminsterfullerene and truncated dodecahedron, were found to be almost isoenergetic. It was also found that fully relaxed structures of C₉₀ and C₁₂₀ have energies very comparable to that of C₆₀. Furthermore, a systematic analysis carried out in this study for carbon clusters with varying dimensionalities, revealed an interesting relationship between the bond lengths and the distribution of bond angles. In all cases, shorter bond distances were found to be associated with larger bond angles.