Quantum chemical evaluation of the knee angle in the (5, 5)-(9, 0) coiled carbon tubule

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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 languageEnglish
Pages (from-to)4915-4924
Number of pages10
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume29
Issue number21
DOIs
Publication statusPublished - 14 Nov 1996

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