Faculté des sciences

Possible ring structures of armchair single-walled carbon nanotubes

Tamilmani, Venkatachalam ; Daul, Claude A. ; Jenny, Titus A.

In: Chimia, 2006, vol. 60, no. 4, p. 228-230

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.... More

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    Summary
    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.