Journal of Chemical Physics, Vol.110, No.11, 5189-5200, 1999
Density functional study of carbon clusters C-2n (2 <= n <= 16). I. Structure and bonding in the neutral clusters
Density functional calculations have been performed for many isomers of neutral carbon clusters C-n (4 less than or equal to n less than or equal to 32, n even) using both local spin density (LSD) and gradient-corrected (Becke-Perdew) approximations to the exchange-correlation energy. The stable isomers include chains, rings, cages, and graphitic ("plate'' and "bowl'') structures, and we observe a fourfold periodicity in several structural classes as n changes. Stable cages exist for all clusters with n greater than or equal to 8, and double rings are less stable than the monocyclic rings in all cases. Most planar structures have low-frequency out-of-plane vibrations. Gradient corrections often change the ordering of the energies of the isomers, but the effects are remarkably regular within a given structural type.
Keywords:AB-INITIO;VIBRATIONAL FREQUENCIES;GRADIENT CORRECTIONS;IONIZATION ENERGIES;MOLECULAR-STRUCTURE;4-MEMBERED RINGS;SMALL FULLERENES;COUPLED-CLUSTER;STABILITY;ISOMERS