Clar-Kekule structuring in armchair carbon nanotubes

Org Lett. 2008 May 15;10(10):1991-4. doi: 10.1021/ol800587s. Epub 2008 Apr 23.

Abstract

Geometrical patterns on armchair nanotubes and their dependence on length (up to 10 nm) have been studied using first-principles methods. The results indicate that finite nanotubes do not show a uniform bond structure. The previous structural classification of armchair nanotubes in Clar, Kekule, and incomplete-Clar types becomes unified with lengthening, not in a bond-uniform structure, as PBC models report, but into an alternated sequence of Clar and Kekule domains in all cases, with possible mechanical and electronic consequences.

MeSH terms

  • Electrons
  • Models, Chemical
  • Molecular Structure
  • Nanotubes, Carbon / chemistry*
  • Nanotubes, Carbon / classification*
  • Terminology as Topic

Substances

  • Nanotubes, Carbon