Possible ring structures of armchair single-walled carbon nanotubes
- Tamilmani, Venkatachalam School of Chemistry, Bharathidasan University, Tiruchirappalli, India
- Daul, Claude Department of Chemistry, University of Fribourg, Switzerland
- Jenny, Titus A. Department of Chemistry, University of Fribourg, Switzerland
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2006
Published in:
- Chimia. - 2006, vol. 60, no. 4, p. 228-230
English
Energetics and the electronic structure of various types of single-walled carbon nanotubes have been investigated by using Density Functional Theory. Armchair [n,n], zigzag [n,0] and chiral [n,m] C₄₀H₂₀ nanotubes have been considered. Calculations show that the armchair isomer is the most stable among the three types and they further reveal the factors that stabilize this isomer. Nucleus-independent chemical shift calculations indicate the aromaticity of the individual hexagonal rings in the carbon nanotubes and explain the extent of electron delocalization in them.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 6081
- DOI 10.2533/000942906777674813
- Persistent URL
- https://folia.unifr.ch/unifr/documents/300206
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