An investigation of oxidation and reduction of C60, the excited states, energy gaps and stability using semi-empirical and ab initio methods

We have used semi-empirical and ab initio methods to investigate the various oxidation and reduction states of C-60 With their respective more energetically stable excited states resulting from variations of the charge from +12 to -12 electrons in the system with singlet, doubler, tripler and quadruplet multiplicities. We have analysed the various conformations, energy variations. /HOMO - LUMO/, system charges, average interatomic distances as well as regions of minimum energies resulting from the simulation of the possible reaction routes. (C) 2001 Elsevier Science B.V. All rights reserved.