Clar-Kekule structuring in armchair carbon nanotubes.
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.
Martín-Martínez
Francisco J
FJ
Grupo de Modelización y Diseño Molecular, Departamento de Química Orgánica, Facultad de Ciencias, Universidad de Granada, 18071, Granada, Spain.
Melchor
Santiago
S
Dobado
José A
JA
D004583:Electrons; D008956:Models, Chemical; D015394:Molecular Structure; D037742:Nanotubes, Carbon / Q000737:chemistry* / Q000145:classification*; D009626:Terminology as Topic
D037742:Nanotubes, Carbon