The structures of fullerene C-40 and its derivatives
- 化学化工－已发表论文 
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 the 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 predicted 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 ions of different kinds of C-40 are calculated. Generally, the stability of negative ions is better than positive ions. The hydrogenated C-40 has also been studied. It can be concluded that the most active center for adding hydrogen is the vertex of three adjacent pentagons. (C) 1998 Elsevier Science B.V.