Dimerization structures of metallic and semiconducting fullerene tubules

Abstract

Possible dimerization patterns and electronic structures in fullerene tubules as the one-dimensional pi-conjugated systems are studied with the extended Su-Schrieffer-Heeger model. We assume various lattice geometries, including helical and nonhelical tubules. The model is solved for the half-filling case of $\pi$-electrons. (1) When the undimerized systems do not have a gap, the Kekule structures prone to occur. The energy gap is of the order of the room temperatures at most and metallic properties would be expected. (2) If the undimerized systems have a large gap (about 1eV), the most stable structures are the chain-like distortions where the direction of the arranged trans-polyacetylene chains is along almost the tubular axis. The electronic structures are ofsemiconductors due to the large gap.