Structure and Bonding in Carbon Clusters C 14 to C 24 : Chains, Rings, Bowls, Plates, and Cages

摘要: Density functional calculations have been performed for many isomers of carbon clusters C{sub n} (14{le}n{le}24 , n even) using both local spin density and gradient-corrected approximations to the exchange-correlation energy. The stable include chains, rings, graphitic ({open_quotes}plate{close_quotes} {open_quotes}bowl{close_quotes}), cagelike structures, we observe a fourfold periodicity in several structural classes, not only monocyclic rings. Stable cages exist all clusters, double rings are less than Gradient corrections significant, but quite regular within given type. bonding trends found should also apply larger clusters. {copyright} {ital 1997} American Physical Society}