Thermodynamic and Theoretical Study of the Preparation of New Buckyballs from Corannulene, Coronene, and Circulene

We applied density functional theory (DFT) to study three polycyclic aromatic compounds (PAHs), corannulene, coronene, and circulene, for the preparation of twelve new buckyballs with molecular dimensions of less than a nanometer. The results showed that the corannulene molecule is bowl-shaped, the coronene molecule is planar, and the circulene molecule has a unique saddle-shaped structure. Cyclic polymerization of the three molecules can be used to prepare new buckyballs, and this process produces hydrogen molecules. The most symmetric buckyball is also the most stable based on the values of the HOMO energy levels and has the most efficient gap energy, making it potentially useful for solar cell applications.