Molecular modeling of C60:cobaltocene and nickelocene complexes, comparison with IR absorption

C60 was reacted with cobaltocene and nickelocene. The samples of the composition C60(Cocp2)3 and C60Nicp2 were obtained in the reaction. Their thermal stability was measured by Thermogravimetry and Differential Scanning Calorimetry and the vibrational spectrum was investigated by infrared absorption. Hydrocarbon groups may be evacuated from the reaction products by annealing, while metal atoms remain dispersed between fullerenes. The experiments are compared with the molecular modeling results obtained by applying the PM3 model.