Theoretical study of Fullerene C36 isomers using PM3

Abstract

In this work,  we have done a theoretical study of the fullerene C₃₆ isomers in the gaseous phase. Relative energy stability, optimized geometry, electronic energy and thermodynamic quantities, vibration frequencies and infrared spectra are determined using the PM3 method. The study showed that the isomer C₃₆-D_2d-I has the lower electronic energy and the most symmetric isomer C₃₆-D_6h has the smaller energy gap and thus , its electrical conductivity is the upper compared to the other isomers, unlike the C₃₆-D_2d-II that has the larger energy gap, therefore it has the lower conductivity. The isomer C₃₆-C_{2- IV} has the

greater infrared absorption intensity.