Ab initio calculation on fullerene C32and Its Derivative

摘要

In this paper, we studied the equilibrium geometries, the electronic structures and the binding energies of fullerene C32as well as its hydrogenates and fluorides interactions by the SCF Hartree-Fock calculations using the latest version of GAMESS of ab initio programs. The fullerene C32is found to have a1A2′ closed-shell ground state in D3dsymmetry or a1EUsinglet state in D3hsymmetry. It is predicted to be easy to add some hydrogen or fluorine atoms to the C32cage and to produce a series of derivatives C32H2n,C32F2n(n=l, 3, 6), in which C32H2,C32F2(D3d), C32H6a,C32F6c(D3h) are more stable. We suggest that this implies that the vertex of triplet pentagons of the C32cage is an activation site for addition.