Quantum chemical evaluation of the knee angle in the (5,5) - (9,0) coiled carbon tubule
- 14 November 1996
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic, Molecular and Optical Physics
- Vol. 29 (21) , 4915-4924
- https://doi.org/10.1088/0953-4075/29/21/005
Abstract
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 . 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 and with the CVFF and CFF91 force fields, respectively.Keywords
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