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2013•Unpublished venueOpen access

Modeling of optimum chiral carbon nanotube using DFT

Soheli Farhana, A. H. M. Zahirul Alam, Sheroz Khan, S. M. A. Motakabber

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Abstract

The geometrical structure of carbon nanotubes has been calculated and analyzed in this paper. The analysis of carbon nanotube for Pzorbital, perpendicular to the graphene sheet and thus the nanotube surface forms a delocalized π network across the nanotube, which is responsible for its electronic properties. These electronic properties are obtained from tight binding (TB) model for graphene. Furthermore, optimized DFT calculation shows the optimum chiral of CNT, which is semiconducting zigzag for SWCNT and MWCNT.

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What this paper is about

The geometrical structure of carbon nanotubes has been calculated and analyzed in this paper. The analysis of carbon nanotube for Pzorbital, perpendicular to the graphene sheet and thus the nanotube surface forms a delocalized π network across the nanotube, which is responsible for its electronic properties. These electronic properties are obtained from tight binding (TB) model for graphene. Furthermore, optimized DFT calculation shows the optimum chiral of CNT, which is semiconducting zigzag for SWCNT and MWCNT.

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Available abstract

The geometrical structure of carbon nanotubes has been calculated and analyzed in this paper. The analysis of carbon nanotube for Pzorbital, perpendicular to the graphene sheet and thus the nanotube surface forms a delocalized π network across the nanotube, which is responsible for its electronic properties. These electronic properties are obtained from tight binding (TB) model for graphene. Furthermore, optimized DFT calculation shows the optimum chiral of CNT, which is semiconducting zigzag for SWCNT and MWCNT.

Key concepts: Carbon nanotube, Zigzag, Delocalized electron, Graphene, Nanotube, Materials science, Tight binding, Chirality (physics)

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