Ab initio study on fullerene C₄₄ and its hydrogenates

Abstract

SUMMARYThe geometrical structures and electronic properties of fullerene C44 and its hydrogenates have been studied by using an ab initio method. The calculated results show that C44 has four isomer conformations and their symmetries belong to D3h or D3d. Isomer 1(D a 3h ) is the most stable. Adding hydrogen to C44 isomers gives various exo-hydrogenates with the stability order for the carbon site in the cage as follows: 5 5 5 > 5 5 6 ∼ 6 5 6 > 6 6 6. This paper also discusses the aspects that influence stability: geometrical and electronic factors.