Abstract
In this work, a comparative analysis of the results of computer simulation of small magnetic clusters of 3d-transition metals iron, cobalt, and nickel, obtained by the two hybrid functionals BP86 and B3LYP, which are best known in the studies of clusters, is presented. The results of calculations of the stability of spin-polarized states of metal clusters of the iron subgroup are exhibited. Computer simulation of the geometric structures of clusters, their complete variational optimization of the binding energy was performed for different values of the spin multiplicity of electronic states. All calculations were performed using the standard ORCA software package: the B3LYP hybrid density functional method with the def2-TZVP basis set and the BP86 method with the def2-QZVPPD basis set. The calculation results are compared with each other and with the available experimental data of clusters in an inert medium.