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Theoretical Study for the Preparation of New Buckyballs from the Cyclic Dimerization Reaction of TwoMolecules Corannulene, Coronene and Circulene Aromatic Compounds | ||
| Engineering and Technology Journal | ||
| Article 1, Volume 31, 5 B, 2013, Pages 594-602 PDF (965.55 K) | ||
| DOI: 10.30684/etj.31.5B.3 | ||
| Author | ||
| Hasan R. Obayes | ||
| Abstract | ||
| Corannulene, coronene and circulene are polycyclic aromatic hydrocarbons (PAHs) compounds were chosen in this research to study the preparation of new buckyballs 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 cyclic dimerization reaction for two of the molecules selected resulting a new buckyballs formation. The results showed that the new buckyballs prepared have high efficiency in the gap energy, making it potentially useful for solar cell applications. | ||
| Keywords | ||
| Corannulene; Coronene; Circulene; DFT; Buckyballs | ||
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