AB-INITIO CALCULATION ON FULLERENE C-32 AND ITS DERIVATIVES

In this paper, we studied the equilibrium geometries, the electronic s tructures and the binding energies of fullerene C-32 as well as its hy drogenates and fluorides interactions by the SCF Hartree-Fock calculat ions using the latest version of GAMESS of ab initio programs. The ful lerene C-32 is found to have a (1)A(2)' closed-shell ground state in D -3d symmetry or a (1)E(u) singlet state in D-3h symmetry. It is predic ted to be easy to add some hydrogen or fluorine atoms to the C-32 cage and to produce a series of derivatives C32H2n,C32F2n (n=1,3,6), in wh ich C32H2,C32F2 (D-3d), C32H6a,C32F6c(D-3h) are more stable. We sugges t that this implies that the vertex of triplet pentagons of the C-32 c age is an activation site for addition.