Theoretical Study for the Preparation of Sub-Carbon Nano Tubes from the Cyclic Polymerization of Three Molecules from (Corannulene, Coronene and Circulene) Aromatic Compounds | ||
| Engineering and Technology Journal | ||
| Article 6, Volume 32, 2B, January 2014, Pages 238-250 PDF (549.54 K) | ||
| DOI: 10.30684/etj.32.2B.6 | ||
| 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 | ||
| Corannulene; Coronene; Circulene; DFT; Polymerization | ||
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