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 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.
Original language | English |
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Pages (from-to) | 4915-4924 |
Number of pages | 10 |
Journal | Journal of Physics B: Atomic, Molecular and Optical Physics |
Volume | 29 |
Issue number | 21 |
DOIs | |
Publication status | Published - 14 Nov 1996 |