Electronic Properties of Single-Walled Carbon Nanotubes inside Cyclic Supermolecules

• Published in: The journal of physical chemistry. B Vol. 110; no. 11; pp. 5186 - 5190
• Main Authors: Akola, Jaakko, Rytkönen, Kari, Manninen, Matti
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 23.03.2006
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/jp054896b

Possible ways for manipulating carbon nanotubes (CNTs) with cyclic supermolecules are studied using density functional theory. Electronic structure calculations with structure optimizations have been performed for the (4,4) and (8,0) single-walled carbon nanotubes (SWNTs) complexed with crown ethers as well as for the (4,0) SWNT with β-cyclodextrin. A slight polarization of charge in both the nanotube and the supermolecule is observed upon rotaxane complexation, but the interaction is mainly repulsive, and the systems stay 2.8−3.5 Å apart. The supermolecule does not affect the electronic band structure of the nanotube significantly within such a configuration. The situation differs noticeably for chemically cross-linked SWNTs and crown ethers, where a peak arises at the Fermi energy in the density of states. As a result, the band gap of semiconducting CNT(8,0) (0.5 eV) vanishes, and a new conduction channel opens for the metallic CNT(4,4).