Theoretical study for the preparation of sub-carbon Nano tubes from the cyclic polymerization of three molecules from (corannulene, coronene and circulene)‎ aromatic compounds

Abstract EN

Corannulene, coronene and circulene are polycyclic aromatic hydrocarbons (PAHs) compounds were chosen 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 stability of the molecules are; corannulene molecule is bowl-shaped, coronene molecule is planar, circulene molecule has a unique saddle-shaped structure.

Upon to molecular polymerization a tube for three of the molecules selected results a sub-nanotubes formation.

The results showed thermodynamic all preparations reactions are spontaneous and exothermic; the tubes prepared have high efficiency in the gap energy, making it potentially useful for solar cell applications.