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