Analysis of C <inf>60</inf> doping with gallium, indium and phosphorus using Semiempirical molecular modelling

Abstract

Semiempirical molecular orbital calculations, using the Parametric Method 3 were used to evaluate structural features and vibrational spectra of C 60,. The results were compared to the semiempirical results for C 60 system doped with Ga, In and P respectively. The effect of doping is discussed in terms of the change in the C-C bond lengths, net atomic charge distribution, total dipole moment and final heat of formation. The obtained results indicate that the C-C bonds are enlarged as a result of doping. The doping affects also atomic charge distribution and increases the value of the total dipole moment. Another result of doping is the presence of a new band in vibrational spectra of doped fullerenes. Copyright © 2009 American Scientific Publishers.