Current Physical Chemistry

Author(s): M. R. Vargas, J. D. Santos, D. S. Lemelle, C. A. Taft and E. Longo

DOI: 10.2174/18779468113036660027

Ionization Modeling of Buckyball C70

Page: [87 - 93] Pages: 7

  • * (Excluding Mailing and Handling)

Abstract

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 C70 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 C70 as a function of charge and multiplicity.

Keywords: Fullerenes, C70, stability.