Structural and electronic properties of the metal-metal intramoleular junctions of single-walled carbon nanotubes

摘要

Several intramolecular junctions (IMJs) connecting two metallic (11, 8) and (9, 6) carbon nanotubes along their common axis have been realized by using a layer-divided technique to the nanotubes and introducing the topological defects. The atomic structure of each IMJ configuration is optimized with a combination of density-functional theory (DFT) and the universal force field (UFF) method, based upon which a four-orbital tight-binding calculation is made on its electronic properties. Different topological defect structures and their distributions on the IMJ interfaces have been found, showing decisive effects on the localized density of states, while the σ-π coupling effect is negligible near Fermi energy (E_F). Finally, a new IMJ model has been proposed, which probably reflects a real atomic structure of the M-M IMJ observed in the experiment [Science 291, 97 (2001)].