Print ISSN: 1681-6900

Online ISSN: 2412-0758

Keywords : DFT

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

Engineering and Technology Journal, 2014, Volume 32, Issue 2, Pages 238-250

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