Theoretical study of Fullerene C30 isomers using density functional theory (DFT)

Abstract

In this work, we have done a theoretical study of the fullerene C30 isomers in the gaseous phase. Relative energy stability, optimal geometry, electronic energy and thermodynamic quantities, vibration frequencies and infrared spectra are determined using the density functional theory (DFT). The study showed that the most stable isomer C1-I-C30 has the smallest energy gap and thus it has the highest electrical conductivity compared to the other isomers, especially C1-II-C30 which has the largest energy gap and therefore it has the lowest conductivity. In contrast, the most symmetric isomer C1-III-C30 has the greatest infrared absorption intensity.