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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 FeC 60 complexes of various structures and spin states. Information on the bonding energy helped us to estimate thermal treatment conditions...
Molecular mechanics calculations using CFF91, ESFF and CVFF force fields have been carried out for endohedral complexes of fullerenes C 60 , C 70 , C 76 (of D 2 and T d symmetry), C 80 (of C 2v , C 2v' , D 2 , D 3 , D 5d , D 5h and I h symmetry), C ...
C 36 -rings with D nh symmetries have been investigated using the semi-empirical molecular orbital method (AM1). The ring structures are beneficial to the stability of the C 36 systems. An analysis of several factors, such as the change in strain energies due to the distortion of C 36 cages, the type of the bonded carbon atoms, the size of retained...
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