Density functional theory calculations of effectspolycyano subgroups on the energies and thermal properties of fullerene C60 molecule

Abstract EN

In this research, we are applying the hybrid functional B3LYP density functional theory to study the effects of the addition of poloycyano subgroups on the energies and thermal properties of fullerene C60 cage molecule.

The orbital vertical method was used to calculate the ionization energy, electron affinity and electronegativity.

The results showed that the location and the subgroups number of cyano in fullerene molecule effect on these energies.

So, this addition reduces the energy gap, that an indicates to construct new molecular electronic structures.

The thermal energy, specifies heat and entropy of the fullerene is increased with the addition the cyano subgroups in the molecule.