Computer Simulation of Small Magnetic Clusters of 3d-Transition Metals of the Iron Subgroup Using the Hybrid Density Functional Method

Abstract

This paper presents the results of s study focused on the stability of small 3d-transition-metal magnetic clusters (metals of an iron subgroup) in spin-polarized states using the hybrid density functional method. Computer modeling and full variational optimization of geometric structures of clusters were performed for various values of the spin multiplicity of electronic states. The binding energies, the bond lengths, and the frequencies of atomic zero-point vibrations in small clusters with a nuclearity of n = 2, 3, 4, 5, 6 were calculated depending on the metal (Fe, Co, Ni) and spin multiplicity M in the zero-charge state. The calculations were carried out using the hybrid density functional B3LYP method in the def2-TZVP basis set of the ORCA package algorithms. A comparison of the calculated results with the available experimental data is presented. It is shown that the calculated data obtained by the hybrid density functional method are in satisfactory agreement with the experimental data for “naked” clusters in inert media both for the spin multiplicity of the ground state and for the energy of atomic shock dissociation of clusters in inert gas flows.