THE STRUCTURES OF FULLERENE C-40 AND ITS DERIVATIVES

In this paper, the three possible fullerene isomers of C-40 and their derivatives are investigated employing ab initio methods with using 3 Gauss type orbitals instead of one Slater type orbital (STO-3G). Of th e three structures, two have D-5d symmetry [D-5d(I) and D-5d(II)], the other has T-d symmetry. Through the full optimized calculation, the p redicted order of stability for isomers is found to be D-5d(I) > T-d > D-5d(II) Energies and properties of the negative ion and positive ion s of different kinds of C-40 are calculated. Generally, the stability of negative ions is better than positive ions. The hydrogenated C-40 h as also been studied. It can be concluded that the most active center for adding hydrogen is the vertex of three adjacent pentagons. (C) 199 8 Elsevier Science B.V.