Comparison of fullerene–iron complexes modeling with experimental results Original Research Article

We have applied the semiempirical quantum chemistry ZINDO method in order to evaluate the binding energy of fullerenes with Fe and several ferrocene derivatives that might be formed from a ferrocene solution in toluene or benzene and optimized possible FeC60 complexes of various structures and spin states. Information on the bonding energy helped us to estimate thermal treatment conditions necessary to purify the samples of the oligomers formed during the reaction of ferrocene with fullerene. The Mössbauer spectroscopy was used to investigate iron state in the FeC60 samples. These results are discussed using the charge distribution calculated in the ZINDO model.