Possible Ring Structures of Armchair Single-Walled Carbon Nanotubes
Keywords:Aromaticity, Dft, Nanotube, Nbo, Nics
AbstractEnergetics 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.
How to Cite
V. Tamilmani, C. Daul, T. Jenny, Chimia 2006, 60, 228, DOI: 10.2533/000942906777674813.
Copyright (c) 2006 Swiss Chemical Society
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