Comparison of fullerene-iron complexes modeling with experimental results

We have applied the semiempirical quantum chemistry ZINDO method in order t o evaluate the binding energy of fullerenes with Fe and several ferrocene d erivatives that might be formed from a ferrocene solution in toluene or ben zene and optimized possible FeC60 complexes of various structures and spin states. Information on the bonding energy helped us to estimate thermal tre atment conditions necessary to purify the samples of the oligomers formed d uring the reaction of ferrocene with fullerene. The Mossbauer spectroscopy was used to investigate iron state in the FeC60 samples. These results are discussed using the charge distribution calculated in the ZINDO model. (C) 1999 Elsevier Science Ltd. All rights reserved.