Theoretical study of fullerene C50 and its derivatives

Abstract

The electronic and structural properties of three fullerene isomers of C50 and their derivatives are studied at the HF/3-21G and B3LYP/3-21G levels, respectively. Of the three structures, two have D5h symmetry [D5h(I)andD5h(II)], and the other has D3 symmetry. The results of the fully optimized calculations show the D3 structure and the D5h(I) structure are near isoenergetic isomers. Because the D3 isomer has a bigger HOMO–LUMO energy gap than the D5h(I) isomer, the D3 structure should be the preferable isomer. The D5h(I) structure is an unstable isomer. The energies and properties of negative and positive ions of the three C50 isomers are also investigated. Generally, the stability of negative ions is better than that of positive ions. The hydrogenated C50 molecules for the three isomers have also been studied, and the most active carbon atom sites for adding hydrogen are predicted for each isomer.