QUANTUM-CHEMICAL EVALUATION OF THE KNEE ANGLE IN THE (5,5)-(9,0) COILED CARBON TUBULE

Authors
FONSECA A PERPETE EA GALET P CHAMPAGNE B NAGY JB ANDRE JM LAMBIN P LUCAS AA
Citation
A. Fonseca et al., QUANTUM-CHEMICAL EVALUATION OF THE KNEE ANGLE IN THE (5,5)-(9,0) COILED CARBON TUBULE, Journal of physics. B, Atomic molecular and optical physics, 29(21), 1996, pp. 4915-4924
Citations number
38
Categorie Soggetti
Physics, Atomic, Molecular & Chemical",Optics
Journal title
Journal of physics. B, Atomic molecular and optical physics → ACNP
ISSN journal
09534075
Volume
29
Issue
21
Year of publication
1996
Pages
4915 - 4924
Database
ISI
SICI code
0953-4075(1996)29:21<4915:QEOTKA>2.0.ZU;2-L
Abstract
The knee angle of the (5, 5)-(9, 0) coiled carbon tubule was determine d by the semiempirical complete neglect of differential overlap techni que and was found to be 36.2 +/- 0.2 degrees. 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 degrees and 35.3 degrees with the CVFF and CFF91 force fields, respectively.