The knee angle of the (5, 5)-(9, 0) coiled carbon tubule was determined by the semi-empirical complete neglect of differential overlap technique and was found to be 36.2 ± 0.2°. The construction of this achiral knee is described by a simple formalism based on the heptagon-pentagon pair. The use of molecular mechanics techniques gave values of 34.5° and 35.3° with the CVFF and CFF91 force fields, respectively.
|Pages (de - à)||4915-4924|
|Nombre de pages||10|
|journal||Journal of Physics B: Atomic, Molecular and Optical Physics|
|Numéro de publication||21|
|Etat de la publication||Publié - 14 nov. 1996|