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

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Corannulene, coronene and circulene are polycyclic aromatic hydrocarbons (PAHs) compounds were chosen in this research 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 shapes of stable molecules are; corannulene molecule is bowl-shaped, coronene molecule is planar, circulene molecule has a unique saddle-shaped structure. Upon to molecular dimarization a tubes for two of the molecules selected resulting a sub-nanotubes formation. The results showed that the tubes prepared have high efficiency in the gap energy, making it potentially useful for solar cell applications.
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Keywords: CIRCULENE; CORANNULENE; CORONENE; DFT; DIMARIZATION

Document Type: Research Article

Publication date: October 1, 2013

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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