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
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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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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