Ionization Modeling of Buckyball C_(70)

摘要

The fullerenes are of considerable theoretical and experimental interest indicating numerous optical and electrical properties with many important potential technological applications. The transfer and withdrawal of electrons from the neutral species of C_(70) results in redistribution of charges, modifications of multiplicities,electronic energy levels and their band gaps. We use semi-empirical and ab initio methods to investigate the energy levels and stability of C_(70) as a function of charge and multiplicity.