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.