Effect of metal substitution on the electronic properties of fullerene and fulleropyrrolidine

Abstract

Both fullerene (060,) as well as fulloropyrrolidlne was subjected to doping with groups III, IV and V respectively. The doping effect was determined in terms of bond lengths, total dipole moments, charge distribution, HOMO-LUMO band gap energy as well as other thermodynamical parameters. For Caculated band gap energies PM3 quantum mechanical method shows comparable values as compared with ab initio results. Results showed an increase in total dipole moment as well as band gap energies especially for doped fulleropyrrolidine structures. Calculated thermal parameters indicate a stability of fulleropyrrolidine doped structures as compared with other doped fullerenes. It Is concluded that, aood band qap enemies are achieved with fulleroovrrolidine metal doped structures. Copyright © 2010 American Scientific Publishers All rights reserved.