Engineering and Technology Journal (Jan 2014)

Theoretical Study for the Preparation of Sub-Carbon Nano Tubes from the Cyclic Polymerization of Three Molecules from (Corannulene, Coronene and Circulene) Aromatic Compounds

  • Hasan R. Obayes,
  • Ghadah H. Alwan,
  • Abdulnasser M. AL-Gebori,
  • Samah S. Adeeb,
  • Rashed Taleb Rasheed,
  • Nidal Al Derzi,
  • Abbas A. Mohammed

DOI
https://doi.org/10.30684/etj.32.2B.6
Journal volume & issue
Vol. 32, no. 2B
pp. 238 – 250

Abstract

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Corannulene, coronene and circulene are polycyclic aromatic hydrocarbons (PAHs) compounds were chosen to study the preparation of carbon tubes with diameters smaller fraction of nano-meter theoretically may achievable using the density function theory (DFT). The results showed that the stability of the molecules are; corannulene molecule is bowl-shaped, coronene molecule is planar, circulene molecule has a unique saddle-shaped structure. Upon to molecular polymerization a tube for three of the molecules selected results a sub-nanotubes formation. The results showed thermodynamic all preparations reactions are spontaneous and exothermic; the tubes prepared have high efficiency in the gap energy, making it potentially useful for solar cell applications

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