Electronic structures of solids made of C20 clusters.

By performing first-principles calculations based on the density functional theory, we have investigated the optimized structures, cohesive energies and electronic properties of crystalline solids made of C₂₀ clusters. A very interesting result is found from the optimized diamond structure made of C₂₀’s, where the dimered C₂₀ clusters, i.e., (C₂₀)₂ dimmers, are formed. Such (C₂₀)₂ dimers are then condensed by weak van der Waals interaction between them, leading to the formation of a molecular solid. We also found that one-dimensional molecular solid could be formed when C₂₀ clusters are head to head. Results on C₂₀ clusters arranged in the two-dimensional graphene structure and in fcc structure both show that there are significant coalescences of neighboring C₂₀ fullerenes, leading to metallic characters for both the graphene and fcc structures. [ABSTRACT FROM AUTHOR]