Abstract
The geometry optimization of Fe n C m and Fe n C + nanoparticles from FeC4 to Fe7C8 was carried out using DMol3 method. The most stable isomers for neutral and charged clusters are found with the use of ‘binomial’ scheme. For each investigated composition, the value of binding energy per atom for the ground isomer was evaluated as well as the number of configurations with binding energies which are close to that of the ground geometry. In almost all compositions, the isomers with ferromagnetic ordering of spins on Fe atoms are found to have the greater dissociation energy than those with any other spin ordering.
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