Theoretical Studies Of The Fullerenes C₄₀

In this paper, density functional theory calculations were performed on fullerenes C40to put insight into the relationship between their structures and stability:1. The geometrical structures, relative energies and HOMO-LMO energy gaps of C40fullerenes were studied by Hartree-Fock and density functional theory at the6-31G*and6-31+G*level. The calculated results demonstrate that the isomers of C40followed the pentagon adjacency penalty rule; meanwhile, the shapes of favorable isomers are usually more spherical. The most stable isomer is C40-38with ten B55.2. Density functional theory calculations were performed on fullerenes C40and its atom endometrial complex M@C4o (M=Li、Na、K、 Be、 Mg、 Ca) to put insight into the relationship between their geometrical and electronic. The results showed that:in the stable geometry of M@C4o,atom located at different positions of the carbon cage. The order of stability:K@C40<Na@C40<Li@C40; Mg@C40<Be@C40<Ca@C40.3. Based on the B3LYP density functional, the6-31G*-base set of functions was employed to study the fullerene C4o’s derivatives C4oX2(X=H、F、 Cl、Br).The calculation results indicated that C4oX2(X=H、F、 Cl、 Br) is thermodynamically stable. The calculation revealed that the stability of halide’s derivatives decreases with the increasing atomic number of the atomies in halogen.