Theoretical Study of Fullerene C24 Isomers Using Semi-Empirical PM3 Method

Abstract

We present in this work a theoretical study of the fullerene C₂₄ isomers in the gaseous phase. We have determined using the semi-empirical PM3 method the optimized geometry, electronic energy,  thermodynamic quantities, vibration frequencies and infrared spectra. The study showed that the isomer D_12h has the lower total electronic energy and the most symmetric isomer D_6d has the smaller energy gap.  It has been shown that among all C₂₄ isomers, the D_6d isomer has the lowest energy gap and thus, its electrical conductivity is higher compared to the other isomers, unlike the D_12h isomer which has the larger energy gap, therefore it has the lower conductivity. Furthermore, the isomer D_6h has the greater infrared absorption intensity.