Theoretical studies on structures and aromaticity of finite-length armchair carbon nanotubes

Org Lett. 2003 Sep 4;5(18):3181-4. doi: 10.1021/ol0349514.

Abstract

[structure: see text] Depending on the exact length of the tube, the chemical structure of finite-length armchair [n,n] single-wall carbon nanotube (n = 5 and 6) falls into three different classes that may be referred to as Kekulé, incomplete Clar, and complete Clar networks. The C-C bond lengths, nucleus-independent chemical shift analysis, and orbital energies suggest that the chemical reactivities of the finite-length tube change periodically as the tube length is elongated by one-by-one layering of cyclic carbon array.