Conformations and Electronic Structure of Fullerene C₂₄ and C₂₆ Molecules

Abstract

The quantum mechanical investigations of fullerene C₂₄, C₂₆, C₂₈ molecule conformers are performed in the framework of the point set group theory and semiempirical PM3 configuration interaction and the MNDO, AMI methods. The main criterion of stability of calculated fiillerene molecules we state the lowest total energy of various isomers and conformers that appears due to the Jahn-Teller distortion. The most stable occurs C₂₄ (D₆ symmetry) conformation with term¹ A ₁ and open shell C₂₆ (D_3h) conformation with term⁵ A ₁.