Structural, electronic, vibrational and optical properties of all 23 isolated-pentagon rule isomers of C58N2 azafullerene; a DFT study

Abstract

The disagreements between the results of the previous studies on C58N2 encouraged us to investigate all 23 possible isolated-pentagon rule isomers (21 separated nitrogen (SN) and 2 adjacent nitrogen (AN) structures) with more details and higher precision. The calculations by B3LYP hybrid and B97D long-range dispersion-corrected DFT methods with different basis sets have been performed to investigate stability, vibrational and different electronic and optical properties of the target azafullerene as compared with C60. Though the AN-isomers are the least stable isomers, they have reasonable thermodynamic stabilities. A bridge between the skeletal and exohedral chemistries of fullerene has been traced. Minimum polarizability principle (MPP) is not observed over this set of the isomeric molecules. A quadratic correlation has been found between anisotropies of polarizability and N∙∙∙N distances. The studied isomers show variable electronic and photonic properties with potential applications in molecular electronics.